(1-carbamoylcyclohexyl) 4,5-bis(4-chlorophenyl)-1,3-thiazole-2-carboxylate

C23H20Cl2N2O3S — CID 91307148

IUPAC(1-carbamoylcyclohexyl) 4,5-bis(4-chlorophenyl)-1,3-thiazole-2-carboxylate
SMILESNC(=O)C1(OC(=O)c2nc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)s2)CCCCC1
InChIInChI=1S/C23H20Cl2N2O3S/c24-16-8-4-14(5-9-16)18-19(15-6-10-17(25)11-7-15)31-20(27-18)21(28)30-23(22(26)29)12-2-1-3-13-23/h4-11H,1-3,12-13H2,(H2,26,29)
InChIKeySUCLPFUFUSXTRN-UHFFFAOYSA-N
MW475.40 g/mol
LogP6.13
Rot. Bonds5

About (1-carbamoylcyclohexyl) 4,5-bis(4-chlorophenyl)-1,3-thiazole-2-carboxylate

(1-carbamoylcyclohexyl) 4,5-bis(4-chlorophenyl)-1,3-thiazole-2-carboxylate (PubChem CID 91307148) has the molecular formula C23H20Cl2N2O3S and a molecular weight of 475.40 g/mol. Its IUPAC name is (1-carbamoylcyclohexyl) 4,5-bis(4-chlorophenyl)-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Name(1-carbamoylcyclohexyl) 4,5-bis(4-chlorophenyl)-1,3-thiazole-2-carboxylate
PubChem CID91307148
Molecular FormulaC23H20Cl2N2O3S
Molecular Weight475.40 g/mol
Exact Mass474.06
IUPAC Name(1-carbamoylcyclohexyl) 4,5-bis(4-chlorophenyl)-1,3-thiazole-2-carboxylate
SMILESNC(=O)C1(OC(=O)c2nc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)s2)CCCCC1
InChIInChI=1S/C23H20Cl2N2O3S/c24-16-8-4-14(5-9-16)18-19(15-6-10-17(25)11-7-15)31-20(27-18)21(28)30-23(22(26)29)12-2-1-3-13-23/h4-11H,1-3,12-13H2,(H2,26,29)
InChIKeySUCLPFUFUSXTRN-UHFFFAOYSA-N
XLogP6.13
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.40
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-carbamoylcyclohexyl) 4,5-bis(4-chlorophenyl)-1,3-thiazole-2-carboxylate?
The IUPAC name of (1-carbamoylcyclohexyl) 4,5-bis(4-chlorophenyl)-1,3-thiazole-2-carboxylate (CID 91307148) is (1-carbamoylcyclohexyl) 4,5-bis(4-chlorophenyl)-1,3-thiazole-2-carboxylate.
What is the SMILES notation for (1-carbamoylcyclohexyl) 4,5-bis(4-chlorophenyl)-1,3-thiazole-2-carboxylate?
The canonical SMILES for (1-carbamoylcyclohexyl) 4,5-bis(4-chlorophenyl)-1,3-thiazole-2-carboxylate is NC(=O)C1(OC(=O)c2nc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)s2)CCCCC1.
What is the InChIKey of (1-carbamoylcyclohexyl) 4,5-bis(4-chlorophenyl)-1,3-thiazole-2-carboxylate?
The InChIKey is SUCLPFUFUSXTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N2O3S/c24-16-8-4-14(5-9-16)18-19(15-6-10-17(25)11-7-15)31-20(27-18)21(28)30-23(22(26)29)12-2-1-3-13-23/h4-11H,1-3,12-13H2,(H2,26,29).
What are the key properties of (1-carbamoylcyclohexyl) 4,5-bis(4-chlorophenyl)-1,3-thiazole-2-carboxylate?
(1-carbamoylcyclohexyl) 4,5-bis(4-chlorophenyl)-1,3-thiazole-2-carboxylate has a molecular weight of 475.40 g/mol, XLogP of 6.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-carbamoylcyclohexyl) 4,5-bis(4-chlorophenyl)-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 91307148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).