2-chloro-N-[5-[[2-[(2-chloroacetyl)amino]-4-methyl-1,3-thiazol-5-yl]sulfanyl]-4-methyl-1,3-thiazol-2-yl]acetamide

C12H12Cl2N4O2S3 — CID 71654480

IUPAC2-chloro-N-[5-[[2-[(2-chloroacetyl)amino]-4-methyl-1,3-thiazol-5-yl]sulfanyl]-4-methyl-1,3-thiazol-2-yl]acetamide
SMILESCc1nc(NC(=O)CCl)sc1Sc1sc(NC(=O)CCl)nc1C
InChIInChI=1S/C12H12Cl2N4O2S3/c1-5-9(22-11(15-5)17-7(19)3-13)21-10-6(2)16-12(23-10)18-8(20)4-14/h3-4H2,1-2H3,(H,15,17,19)(H,16,18,20)
InChIKeyLAMOBCHXPQVTNK-UHFFFAOYSA-N
MW411.36 g/mol
LogP3.72
Rot. Bonds6

About 2-chloro-N-[5-[[2-[(2-chloroacetyl)amino]-4-methyl-1,3-thiazol-5-yl]sulfanyl]-4-methyl-1,3-thiazol-2-yl]acetamide

2-chloro-N-[5-[[2-[(2-chloroacetyl)amino]-4-methyl-1,3-thiazol-5-yl]sulfanyl]-4-methyl-1,3-thiazol-2-yl]acetamide (PubChem CID 71654480) has the molecular formula C12H12Cl2N4O2S3 and a molecular weight of 411.36 g/mol. Its IUPAC name is 2-chloro-N-[5-[[2-[(2-chloroacetyl)amino]-4-methyl-1,3-thiazol-5-yl]sulfanyl]-4-methyl-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[5-[[2-[(2-chloroacetyl)amino]-4-methyl-1,3-thiazol-5-yl]sulfanyl]-4-methyl-1,3-thiazol-2-yl]acetamide
PubChem CID71654480
Molecular FormulaC12H12Cl2N4O2S3
Molecular Weight411.36 g/mol
Exact Mass409.95
IUPAC Name2-chloro-N-[5-[[2-[(2-chloroacetyl)amino]-4-methyl-1,3-thiazol-5-yl]sulfanyl]-4-methyl-1,3-thiazol-2-yl]acetamide
SMILESCc1nc(NC(=O)CCl)sc1Sc1sc(NC(=O)CCl)nc1C
InChIInChI=1S/C12H12Cl2N4O2S3/c1-5-9(22-11(15-5)17-7(19)3-13)21-10-6(2)16-12(23-10)18-8(20)4-14/h3-4H2,1-2H3,(H,15,17,19)(H,16,18,20)
InChIKeyLAMOBCHXPQVTNK-UHFFFAOYSA-N
XLogP3.72
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.36
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-[[2-[(2-chloroacetyl)amino]-4-methyl-1,3-thiazol-5-yl]sulfanyl]-4-methyl-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-chloro-N-[5-[[2-[(2-chloroacetyl)amino]-4-methyl-1,3-thiazol-5-yl]sulfanyl]-4-methyl-1,3-thiazol-2-yl]acetamide (CID 71654480) is 2-chloro-N-[5-[[2-[(2-chloroacetyl)amino]-4-methyl-1,3-thiazol-5-yl]sulfanyl]-4-methyl-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-chloro-N-[5-[[2-[(2-chloroacetyl)amino]-4-methyl-1,3-thiazol-5-yl]sulfanyl]-4-methyl-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-chloro-N-[5-[[2-[(2-chloroacetyl)amino]-4-methyl-1,3-thiazol-5-yl]sulfanyl]-4-methyl-1,3-thiazol-2-yl]acetamide is Cc1nc(NC(=O)CCl)sc1Sc1sc(NC(=O)CCl)nc1C.
What is the InChIKey of 2-chloro-N-[5-[[2-[(2-chloroacetyl)amino]-4-methyl-1,3-thiazol-5-yl]sulfanyl]-4-methyl-1,3-thiazol-2-yl]acetamide?
The InChIKey is LAMOBCHXPQVTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N4O2S3/c1-5-9(22-11(15-5)17-7(19)3-13)21-10-6(2)16-12(23-10)18-8(20)4-14/h3-4H2,1-2H3,(H,15,17,19)(H,16,18,20).
What are the key properties of 2-chloro-N-[5-[[2-[(2-chloroacetyl)amino]-4-methyl-1,3-thiazol-5-yl]sulfanyl]-4-methyl-1,3-thiazol-2-yl]acetamide?
2-chloro-N-[5-[[2-[(2-chloroacetyl)amino]-4-methyl-1,3-thiazol-5-yl]sulfanyl]-4-methyl-1,3-thiazol-2-yl]acetamide has a molecular weight of 411.36 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[5-[[2-[(2-chloroacetyl)amino]-4-methyl-1,3-thiazol-5-yl]sulfanyl]-4-methyl-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 71654480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).