N-(2-chloro-4,6-dimethylphenyl)-N-[4-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide

C23H21ClN4OS2 — CID 46543438

IUPACN-(2-chloro-4,6-dimethylphenyl)-N-[4-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)N(c1nc(CSc2ncc(-c3ccccc3)[nH]2)cs1)c1c(C)cc(C)cc1Cl
InChIInChI=1S/C23H21ClN4OS2/c1-14-9-15(2)21(19(24)10-14)28(16(3)29)23-26-18(13-31-23)12-30-22-25-11-20(27-22)17-7-5-4-6-8-17/h4-11,13H,12H2,1-3H3,(H,25,27)
InChIKeyVPROLQDNBPZBET-UHFFFAOYSA-N
MW469.04 g/mol
LogP6.78
Rot. Bonds6

About N-(2-chloro-4,6-dimethylphenyl)-N-[4-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide

N-(2-chloro-4,6-dimethylphenyl)-N-[4-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 46543438) has the molecular formula C23H21ClN4OS2 and a molecular weight of 469.04 g/mol. Its IUPAC name is N-(2-chloro-4,6-dimethylphenyl)-N-[4-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-(2-chloro-4,6-dimethylphenyl)-N-[4-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
PubChem CID46543438
Molecular FormulaC23H21ClN4OS2
Molecular Weight469.04 g/mol
Exact Mass468.08
IUPAC NameN-(2-chloro-4,6-dimethylphenyl)-N-[4-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)N(c1nc(CSc2ncc(-c3ccccc3)[nH]2)cs1)c1c(C)cc(C)cc1Cl
InChIInChI=1S/C23H21ClN4OS2/c1-14-9-15(2)21(19(24)10-14)28(16(3)29)23-26-18(13-31-23)12-30-22-25-11-20(27-22)17-7-5-4-6-8-17/h4-11,13H,12H2,1-3H3,(H,25,27)
InChIKeyVPROLQDNBPZBET-UHFFFAOYSA-N
XLogP6.78
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.04
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4,6-dimethylphenyl)-N-[4-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-(2-chloro-4,6-dimethylphenyl)-N-[4-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide (CID 46543438) is N-(2-chloro-4,6-dimethylphenyl)-N-[4-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-(2-chloro-4,6-dimethylphenyl)-N-[4-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-(2-chloro-4,6-dimethylphenyl)-N-[4-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide is CC(=O)N(c1nc(CSc2ncc(-c3ccccc3)[nH]2)cs1)c1c(C)cc(C)cc1Cl.
What is the InChIKey of N-(2-chloro-4,6-dimethylphenyl)-N-[4-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is VPROLQDNBPZBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4OS2/c1-14-9-15(2)21(19(24)10-14)28(16(3)29)23-26-18(13-31-23)12-30-22-25-11-20(27-22)17-7-5-4-6-8-17/h4-11,13H,12H2,1-3H3,(H,25,27).
What are the key properties of N-(2-chloro-4,6-dimethylphenyl)-N-[4-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide?
N-(2-chloro-4,6-dimethylphenyl)-N-[4-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 469.04 g/mol, XLogP of 6.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4,6-dimethylphenyl)-N-[4-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 46543438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).