2-chloro-N-[4-chloro-2-[(2-chloroacetyl)amino]-8-cyano-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]acetamide

C13H6Cl3N5O2S2 — CID 15180057

IUPAC2-chloro-N-[4-chloro-2-[(2-chloroacetyl)amino]-8-cyano-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]acetamide
SMILESN#Cc1c2sc(NC(=O)CCl)nc2c(Cl)c2nc(NC(=O)CCl)sc12
InChIInChI=1S/C13H6Cl3N5O2S2/c14-1-5(22)18-12-20-8-7(16)9-11(4(3-17)10(8)24-12)25-13(21-9)19-6(23)2-15/h1-2H2,(H,18,20,22)(H,19,21,23)
InChIKeyMYIILHMYVHYNHX-UHFFFAOYSA-N
MW434.72 g/mol
LogP3.79
Rot. Bonds4

About 2-chloro-N-[4-chloro-2-[(2-chloroacetyl)amino]-8-cyano-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]acetamide

2-chloro-N-[4-chloro-2-[(2-chloroacetyl)amino]-8-cyano-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]acetamide (PubChem CID 15180057) has the molecular formula C13H6Cl3N5O2S2 and a molecular weight of 434.72 g/mol. Its IUPAC name is 2-chloro-N-[4-chloro-2-[(2-chloroacetyl)amino]-8-cyano-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[4-chloro-2-[(2-chloroacetyl)amino]-8-cyano-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]acetamide
PubChem CID15180057
Molecular FormulaC13H6Cl3N5O2S2
Molecular Weight434.72 g/mol
Exact Mass432.90
IUPAC Name2-chloro-N-[4-chloro-2-[(2-chloroacetyl)amino]-8-cyano-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]acetamide
SMILESN#Cc1c2sc(NC(=O)CCl)nc2c(Cl)c2nc(NC(=O)CCl)sc12
InChIInChI=1S/C13H6Cl3N5O2S2/c14-1-5(22)18-12-20-8-7(16)9-11(4(3-17)10(8)24-12)25-13(21-9)19-6(23)2-15/h1-2H2,(H,18,20,22)(H,19,21,23)
InChIKeyMYIILHMYVHYNHX-UHFFFAOYSA-N
XLogP3.79
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.72
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-chloro-8-cyano-2-[[2-(diethylamino)acetyl]amino]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-2-(diethylamino)acetamide
CID 15180019
2-amino-N-[2-[(2-amino-2-methylpropanoyl)amino]-4-chloro-8-cyano-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-2-methylpropanamide
CID 88751501
2-chloro-N-(5-cyano-1,3-thiazol-2-yl)acetamide
CID 166432032
N-(4,7-dichloro-1,3-benzothiazol-2-yl)propanamide
CID 2150740
N-[4-chloro-2-[[2-(diethylamino)acetyl]amino]-8-phenyl-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-2-(diethylamino)acetamide
CID 15180020
2-[2-[(2-chloroacetyl)amino]-5-ethyl-1,3-thiazol-4-yl]acetic acid
CID 141032549
[2,6-bis[(2-chloroacetyl)amino]-4-methoxycarbonyl-1,3-benzothiazol-7-yl]methylideneazanium
CID 143601212
2-amino-N-[2-[(2-amino-2-ethylbutanoyl)amino]-4-chloro-8-(trifluoromethyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-2-ethylbutanamide;dihydrochloride
CID 88751379
N-(6-bromo-1,3-benzothiazol-2-yl)-2-chloroacetamide
CID 2384252
2-chloro-N-(2-cyano-3-fluorophenyl)acetamide
CID 2781266
2-chloro-N-[3-cyano-7,7-dimethyl-5-[(E)-2-pyridin-2-ylethenyl]-6H-1-benzothiophen-2-yl]acetamide
CID 2369622
4-chloro-N-(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)butanamide
CID 17244922

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-chloro-2-[(2-chloroacetyl)amino]-8-cyano-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]acetamide?
The IUPAC name of 2-chloro-N-[4-chloro-2-[(2-chloroacetyl)amino]-8-cyano-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]acetamide (CID 15180057) is 2-chloro-N-[4-chloro-2-[(2-chloroacetyl)amino]-8-cyano-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]acetamide.
What is the SMILES notation for 2-chloro-N-[4-chloro-2-[(2-chloroacetyl)amino]-8-cyano-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]acetamide?
The canonical SMILES for 2-chloro-N-[4-chloro-2-[(2-chloroacetyl)amino]-8-cyano-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]acetamide is N#Cc1c2sc(NC(=O)CCl)nc2c(Cl)c2nc(NC(=O)CCl)sc12.
What is the InChIKey of 2-chloro-N-[4-chloro-2-[(2-chloroacetyl)amino]-8-cyano-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]acetamide?
The InChIKey is MYIILHMYVHYNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl3N5O2S2/c14-1-5(22)18-12-20-8-7(16)9-11(4(3-17)10(8)24-12)25-13(21-9)19-6(23)2-15/h1-2H2,(H,18,20,22)(H,19,21,23).
What are the key properties of 2-chloro-N-[4-chloro-2-[(2-chloroacetyl)amino]-8-cyano-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]acetamide?
2-chloro-N-[4-chloro-2-[(2-chloroacetyl)amino]-8-cyano-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]acetamide has a molecular weight of 434.72 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-chloro-2-[(2-chloroacetyl)amino]-8-cyano-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]acetamide is sourced from PubChem (CID 15180057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).