3-chloro-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-(1,3-thiazolidine-3-carbonyl)cyclohexa-2,4-diene-1-carboxamide

C19H18Cl2N4O2S — CID 67555032

IUPAC3-chloro-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-(1,3-thiazolidine-3-carbonyl)cyclohexa-2,4-diene-1-carboxamide
SMILESO=C(NCc1nc2ccc(Cl)cc2[nH]1)C1C=C(Cl)C(C(=O)N2CCSC2)=CC1
InChIInChI=1S/C19H18Cl2N4O2S/c20-12-2-4-15-16(8-12)24-17(23-15)9-22-18(26)11-1-3-13(14(21)7-11)19(27)25-5-6-28-10-25/h2-4,7-8,11H,1,5-6,9-10H2,(H,22,26)(H,23,24)
InChIKeyDAKPRAGEJLAFOO-UHFFFAOYSA-N
MW437.35 g/mol
LogP3.43
Rot. Bonds4

About 3-chloro-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-(1,3-thiazolidine-3-carbonyl)cyclohexa-2,4-diene-1-carboxamide

3-chloro-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-(1,3-thiazolidine-3-carbonyl)cyclohexa-2,4-diene-1-carboxamide (PubChem CID 67555032) has the molecular formula C19H18Cl2N4O2S and a molecular weight of 437.35 g/mol. Its IUPAC name is 3-chloro-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-(1,3-thiazolidine-3-carbonyl)cyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-(1,3-thiazolidine-3-carbonyl)cyclohexa-2,4-diene-1-carboxamide
PubChem CID67555032
Molecular FormulaC19H18Cl2N4O2S
Molecular Weight437.35 g/mol
Exact Mass436.05
IUPAC Name3-chloro-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-(1,3-thiazolidine-3-carbonyl)cyclohexa-2,4-diene-1-carboxamide
SMILESO=C(NCc1nc2ccc(Cl)cc2[nH]1)C1C=C(Cl)C(C(=O)N2CCSC2)=CC1
InChIInChI=1S/C19H18Cl2N4O2S/c20-12-2-4-15-16(8-12)24-17(23-15)9-22-18(26)11-1-3-13(14(21)7-11)19(27)25-5-6-28-10-25/h2-4,7-8,11H,1,5-6,9-10H2,(H,22,26)(H,23,24)
InChIKeyDAKPRAGEJLAFOO-UHFFFAOYSA-N
XLogP3.43
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.35
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-(1,3-thiazolidine-3-carbonyl)cyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of 3-chloro-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-(1,3-thiazolidine-3-carbonyl)cyclohexa-2,4-diene-1-carboxamide (CID 67555032) is 3-chloro-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-(1,3-thiazolidine-3-carbonyl)cyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for 3-chloro-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-(1,3-thiazolidine-3-carbonyl)cyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for 3-chloro-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-(1,3-thiazolidine-3-carbonyl)cyclohexa-2,4-diene-1-carboxamide is O=C(NCc1nc2ccc(Cl)cc2[nH]1)C1C=C(Cl)C(C(=O)N2CCSC2)=CC1.
What is the InChIKey of 3-chloro-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-(1,3-thiazolidine-3-carbonyl)cyclohexa-2,4-diene-1-carboxamide?
The InChIKey is DAKPRAGEJLAFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N4O2S/c20-12-2-4-15-16(8-12)24-17(23-15)9-22-18(26)11-1-3-13(14(21)7-11)19(27)25-5-6-28-10-25/h2-4,7-8,11H,1,5-6,9-10H2,(H,22,26)(H,23,24).
What are the key properties of 3-chloro-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-(1,3-thiazolidine-3-carbonyl)cyclohexa-2,4-diene-1-carboxamide?
3-chloro-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-(1,3-thiazolidine-3-carbonyl)cyclohexa-2,4-diene-1-carboxamide has a molecular weight of 437.35 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-(1,3-thiazolidine-3-carbonyl)cyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 67555032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).