2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylic acid;propan-2-ol;propan-2-yl 2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylate;thionyl dichloride

C34H34Cl2N4O8S3 — CID 158093736

IUPAC2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylic acid;propan-2-ol;propan-2-yl 2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylate;thionyl dichloride
SMILESCC(C)O.Cc1sc(C(=O)c2c[nH]c3ccccc23)nc1C(=O)O.Cc1sc(C(=O)c2c[nH]c3ccccc23)nc1C(=O)OC(C)C.O=S(Cl)Cl
InChIInChI=1S/C17H16N2O3S.C14H10N2O3S.C3H8O.Cl2OS/c1-9(2)22-17(21)14-10(3)23-16(19-14)15(20)12-8-18-13-7-5-4-6-11(12)13;1-7-11(14(18)19)16-13(20-7)12(17)9-6-15-10-5-3-2-4-8(9)10;1-3(2)4;1-4(2)3/h4-9,18H,1-3H3;2-6,15H,1H3,(H,18,19);3-4H,1-2H3;
InChIKeyFOKOGNUXKZPJGH-UHFFFAOYSA-N
MW793.77 g/mol
LogP8.02
Rot. Bonds7

About 2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylic acid;propan-2-ol;propan-2-yl 2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylate;thionyl dichloride

2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylic acid;propan-2-ol;propan-2-yl 2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylate;thionyl dichloride (PubChem CID 158093736) has the molecular formula C34H34Cl2N4O8S3 and a molecular weight of 793.77 g/mol. Its IUPAC name is 2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylic acid;propan-2-ol;propan-2-yl 2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylate;thionyl dichloride.

Molecular Properties

Compound Name2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylic acid;propan-2-ol;propan-2-yl 2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylate;thionyl dichloride
PubChem CID158093736
Molecular FormulaC34H34Cl2N4O8S3
Molecular Weight793.77 g/mol
Exact Mass792.09
IUPAC Name2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylic acid;propan-2-ol;propan-2-yl 2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylate;thionyl dichloride
SMILESCC(C)O.Cc1sc(C(=O)c2c[nH]c3ccccc23)nc1C(=O)O.Cc1sc(C(=O)c2c[nH]c3ccccc23)nc1C(=O)OC(C)C.O=S(Cl)Cl
InChIInChI=1S/C17H16N2O3S.C14H10N2O3S.C3H8O.Cl2OS/c1-9(2)22-17(21)14-10(3)23-16(19-14)15(20)12-8-18-13-7-5-4-6-11(12)13;1-7-11(14(18)19)16-13(20-7)12(17)9-6-15-10-5-3-2-4-8(9)10;1-3(2)4;1-4(2)3/h4-9,18H,1-3H3;2-6,15H,1H3,(H,18,19);3-4H,1-2H3;
InChIKeyFOKOGNUXKZPJGH-UHFFFAOYSA-N
XLogP8.02
TPSA192.40 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500793.77
LogP ≤ 58.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylic acid;propan-2-ol;propan-2-yl 2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylate;thionyl dichloride with MolForge

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Related Compounds

2-(1H-Indol-3-ylcarbonyl)-4-thiazolecarboxylic acid methyl ester
CID 4668801
Lactocillin
CID 102335933
[(1R)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl] acetate
CID 155213713
1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl acetate
CID 155213716
[(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl] 4-(dimethylamino)butanoate
CID 155213732
1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl 4-(dimethylamino)butanoate
CID 155213734
[(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl] 4-(4-piperidin-1-ylpiperidin-1-yl)butanoate
CID 155213764
1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl 4-(4-piperidin-1-ylpiperidin-1-yl)butanoate
CID 155213767
[(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl] 4-bromobutanoate
CID 155213802
1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl 4-bromobutanoate
CID 155213805
5-[(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propoxy]-5-oxopentanoic acid
CID 155213844
5-[1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propoxy]-5-oxopentanoic acid
CID 155213846

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylic acid;propan-2-ol;propan-2-yl 2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylate;thionyl dichloride?
The IUPAC name of 2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylic acid;propan-2-ol;propan-2-yl 2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylate;thionyl dichloride (CID 158093736) is 2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylic acid;propan-2-ol;propan-2-yl 2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylate;thionyl dichloride.
What is the SMILES notation for 2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylic acid;propan-2-ol;propan-2-yl 2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylate;thionyl dichloride?
The canonical SMILES for 2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylic acid;propan-2-ol;propan-2-yl 2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylate;thionyl dichloride is CC(C)O.Cc1sc(C(=O)c2c[nH]c3ccccc23)nc1C(=O)O.Cc1sc(C(=O)c2c[nH]c3ccccc23)nc1C(=O)OC(C)C.O=S(Cl)Cl.
What is the InChIKey of 2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylic acid;propan-2-ol;propan-2-yl 2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylate;thionyl dichloride?
The InChIKey is FOKOGNUXKZPJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S.C14H10N2O3S.C3H8O.Cl2OS/c1-9(2)22-17(21)14-10(3)23-16(19-14)15(20)12-8-18-13-7-5-4-6-11(12)13;1-7-11(14(18)19)16-13(20-7)12(17)9-6-15-10-5-3-2-4-8(9)10;1-3(2)4;1-4(2)3/h4-9,18H,1-3H3;2-6,15H,1H3,(H,18,19);3-4H,1-2H3;.
What are the key properties of 2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylic acid;propan-2-ol;propan-2-yl 2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylate;thionyl dichloride?
2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylic acid;propan-2-ol;propan-2-yl 2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylate;thionyl dichloride has a molecular weight of 793.77 g/mol, XLogP of 8.02, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylic acid;propan-2-ol;propan-2-yl 2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylate;thionyl dichloride is sourced from PubChem (CID 158093736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).