2-amino-4-phenyl-1,3-thiazole-5-carbonitrile;5-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1,3-dicarboxylic acid;cyclohexane-1,3,5-tricarbonyl chloride

C38H33Cl3N6O8S2 — CID 162083470

IUPAC2-amino-4-phenyl-1,3-thiazole-5-carbonitrile;5-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1,3-dicarboxylic acid;cyclohexane-1,3,5-tricarbonyl chloride
SMILESN#Cc1sc(N)nc1-c1ccccc1.N#Cc1sc(NC(=O)C2CC(C(=O)O)CC(C(=O)O)C2)nc1-c1ccccc1.O=C(Cl)C1CC(C(=O)Cl)CC(C(=O)Cl)C1
InChIInChI=1S/C19H17N3O5S.C10H7N3S.C9H9Cl3O3/c20-9-14-15(10-4-2-1-3-5-10)21-19(28-14)22-16(23)11-6-12(17(24)25)8-13(7-11)18(26)27;11-6-8-9(13-10(12)14-8)7-4-2-1-3-5-7;10-7(13)4-1-5(8(11)14)3-6(2-4)9(12)15/h1-5,11-13H,6-8H2,(H,24,25)(H,26,27)(H,21,22,23);1-5H,(H2,12,13);4-6H,1-3H2
InChIKeyZCQMGARDDJTDQW-UHFFFAOYSA-N
MW872.21 g/mol
LogP7.40
Rot. Bonds9

About 2-amino-4-phenyl-1,3-thiazole-5-carbonitrile;5-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1,3-dicarboxylic acid;cyclohexane-1,3,5-tricarbonyl chloride

2-amino-4-phenyl-1,3-thiazole-5-carbonitrile;5-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1,3-dicarboxylic acid;cyclohexane-1,3,5-tricarbonyl chloride (PubChem CID 162083470) has the molecular formula C38H33Cl3N6O8S2 and a molecular weight of 872.21 g/mol. Its IUPAC name is 2-amino-4-phenyl-1,3-thiazole-5-carbonitrile;5-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1,3-dicarboxylic acid;cyclohexane-1,3,5-tricarbonyl chloride.

Molecular Properties

Compound Name2-amino-4-phenyl-1,3-thiazole-5-carbonitrile;5-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1,3-dicarboxylic acid;cyclohexane-1,3,5-tricarbonyl chloride
PubChem CID162083470
Molecular FormulaC38H33Cl3N6O8S2
Molecular Weight872.21 g/mol
Exact Mass870.09
IUPAC Name2-amino-4-phenyl-1,3-thiazole-5-carbonitrile;5-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1,3-dicarboxylic acid;cyclohexane-1,3,5-tricarbonyl chloride
SMILESN#Cc1sc(N)nc1-c1ccccc1.N#Cc1sc(NC(=O)C2CC(C(=O)O)CC(C(=O)O)C2)nc1-c1ccccc1.O=C(Cl)C1CC(C(=O)Cl)CC(C(=O)Cl)C1
InChIInChI=1S/C19H17N3O5S.C10H7N3S.C9H9Cl3O3/c20-9-14-15(10-4-2-1-3-5-10)21-19(28-14)22-16(23)11-6-12(17(24)25)8-13(7-11)18(26)27;11-6-8-9(13-10(12)14-8)7-4-2-1-3-5-7;10-7(13)4-1-5(8(11)14)3-6(2-4)9(12)15/h1-5,11-13H,6-8H2,(H,24,25)(H,26,27)(H,21,22,23);1-5H,(H2,12,13);4-6H,1-3H2
InChIKeyZCQMGARDDJTDQW-UHFFFAOYSA-N
XLogP7.40
TPSA254.29 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500872.21
LogP ≤ 57.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

cis-(1R,3S)-3-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclopentane-1-carboxylic acid;N-ethylethanamine
CID 146305588
N-(5-cyano-4-phenyl-1,3-thiazol-2-yl)cyclopentanecarboxamide
CID 87301470
trans-(1R,3R)-3-[[4-(3-chlorophenyl)-5-cyano-1,3-thiazol-2-yl]carbamoyl]cyclopentane-1-carboxylic acid
CID 25261417
cis-(1R,3S)-3-[[4-(3-chlorophenyl)-5-cyano-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 25261581
cis-(1R,2S)-2-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 25260781
3-[(5-cyano-4-pyridin-2-yl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 87302475
cis-(1S,3R)-3-[[5-cyano-4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 87301665
trans-(1R,3S)-3-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-1-(diethylamino)cyclopentane-1-carboxylic acid
CID 146305587
cis-(1R,3S)-3-[[5-cyano-4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 87301591
cis-(1R,3S)-3-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclopentane-1-carboxylic acid;5-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-5-oxopentanoic acid;trans-(1R,3R)-3-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclopentane-1-carboxylic acid
CID 87574194
N-(4-phenyl-5-propan-2-yl-1,3-thiazol-2-yl)cyclopropanecarboxamide
CID 39001874
3-[[5-cyano-4-(4-methylfuran-3-yl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid;4-[[5-cyano-4-(4-methylfuran-3-yl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 159983011

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-phenyl-1,3-thiazole-5-carbonitrile;5-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1,3-dicarboxylic acid;cyclohexane-1,3,5-tricarbonyl chloride?
The IUPAC name of 2-amino-4-phenyl-1,3-thiazole-5-carbonitrile;5-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1,3-dicarboxylic acid;cyclohexane-1,3,5-tricarbonyl chloride (CID 162083470) is 2-amino-4-phenyl-1,3-thiazole-5-carbonitrile;5-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1,3-dicarboxylic acid;cyclohexane-1,3,5-tricarbonyl chloride.
What is the SMILES notation for 2-amino-4-phenyl-1,3-thiazole-5-carbonitrile;5-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1,3-dicarboxylic acid;cyclohexane-1,3,5-tricarbonyl chloride?
The canonical SMILES for 2-amino-4-phenyl-1,3-thiazole-5-carbonitrile;5-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1,3-dicarboxylic acid;cyclohexane-1,3,5-tricarbonyl chloride is N#Cc1sc(N)nc1-c1ccccc1.N#Cc1sc(NC(=O)C2CC(C(=O)O)CC(C(=O)O)C2)nc1-c1ccccc1.O=C(Cl)C1CC(C(=O)Cl)CC(C(=O)Cl)C1.
What is the InChIKey of 2-amino-4-phenyl-1,3-thiazole-5-carbonitrile;5-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1,3-dicarboxylic acid;cyclohexane-1,3,5-tricarbonyl chloride?
The InChIKey is ZCQMGARDDJTDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O5S.C10H7N3S.C9H9Cl3O3/c20-9-14-15(10-4-2-1-3-5-10)21-19(28-14)22-16(23)11-6-12(17(24)25)8-13(7-11)18(26)27;11-6-8-9(13-10(12)14-8)7-4-2-1-3-5-7;10-7(13)4-1-5(8(11)14)3-6(2-4)9(12)15/h1-5,11-13H,6-8H2,(H,24,25)(H,26,27)(H,21,22,23);1-5H,(H2,12,13);4-6H,1-3H2.
What are the key properties of 2-amino-4-phenyl-1,3-thiazole-5-carbonitrile;5-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1,3-dicarboxylic acid;cyclohexane-1,3,5-tricarbonyl chloride?
2-amino-4-phenyl-1,3-thiazole-5-carbonitrile;5-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1,3-dicarboxylic acid;cyclohexane-1,3,5-tricarbonyl chloride has a molecular weight of 872.21 g/mol, XLogP of 7.40, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-phenyl-1,3-thiazole-5-carbonitrile;5-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1,3-dicarboxylic acid;cyclohexane-1,3,5-tricarbonyl chloride is sourced from PubChem (CID 162083470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).