2-[2-[[5-[[2-(3-chloropropyl)-5-fluoroanilino]methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate

C20H18ClFN3O3S2- — CID 145485798

IUPAC2-[2-[[5-[[2-(3-chloropropyl)-5-fluoroanilino]methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate
SMILESO=C([O-])Cc1csc(NC(=O)c2ccc(CNc3cc(F)ccc3CCCCl)s2)n1
InChIInChI=1S/C20H19ClFN3O3S2/c21-7-1-2-12-3-4-13(22)8-16(12)23-10-15-5-6-17(30-15)19(28)25-20-24-14(11-29-20)9-18(26)27/h3-6,8,11,23H,1-2,7,9-10H2,(H,26,27)(H,24,25,28)/p-1
InChIKeyRCZWJWGXOLXUCF-UHFFFAOYSA-M
MW466.97 g/mol
LogP3.67
Rot. Bonds10

About 2-[2-[[5-[[2-(3-chloropropyl)-5-fluoroanilino]methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate

2-[2-[[5-[[2-(3-chloropropyl)-5-fluoroanilino]methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 145485798) has the molecular formula C20H18ClFN3O3S2- and a molecular weight of 466.97 g/mol. Its IUPAC name is 2-[2-[[5-[[2-(3-chloropropyl)-5-fluoroanilino]methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Name2-[2-[[5-[[2-(3-chloropropyl)-5-fluoroanilino]methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID145485798
Molecular FormulaC20H18ClFN3O3S2-
Molecular Weight466.97 g/mol
Exact Mass466.05
IUPAC Name2-[2-[[5-[[2-(3-chloropropyl)-5-fluoroanilino]methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate
SMILESO=C([O-])Cc1csc(NC(=O)c2ccc(CNc3cc(F)ccc3CCCCl)s2)n1
InChIInChI=1S/C20H19ClFN3O3S2/c21-7-1-2-12-3-4-13(22)8-16(12)23-10-15-5-6-17(30-15)19(28)25-20-24-14(11-29-20)9-18(26)27/h3-6,8,11,23H,1-2,7,9-10H2,(H,26,27)(H,24,25,28)/p-1
InChIKeyRCZWJWGXOLXUCF-UHFFFAOYSA-M
XLogP3.67
TPSA94.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.97
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-[[5-[[2-(3-chloropropyl)-5-fluoroanilino]methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate with MolForge

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Related Compounds

ethyl 2-[2-[[5-[[2-(3-chloropropyl)anilino]methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]-3-hydroxypropanoate
CID 145485595
2-[2-[[4-[[2-(2-cyclopentylethyl)-4-fluoroanilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetate
CID 145489224
N-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]-5-[[2-(3-methylpentyl)anilino]methyl]thiophene-2-carboxamide
CID 145485755
2-[2-[[4-[[2-(cyclohexylmethyl)-4-fluoroanilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetate
CID 145489285
2-[2-[[5-[(2-butylanilino)methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]-2-hydroxyacetic acid
CID 145485648
methyl 2-[2-[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 38986062
N-[4-[(2-acetyl-5-fluoroanilino)methyl]-1,3-thiazol-2-yl]acetamide
CID 86788063
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-4-fluoro-2-methylbenzamide
CID 113400039
4-fluoro-N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
CID 41228449
ethyl 2-[2-[[5-[(2-butylanilino)methyl]-3-methylthiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 145485647
2-[2-[[5-[(N-methylanilino)methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 145485655
N-[4-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 30272406

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-[[2-(3-chloropropyl)-5-fluoroanilino]methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of 2-[2-[[5-[[2-(3-chloropropyl)-5-fluoroanilino]methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate (CID 145485798) is 2-[2-[[5-[[2-(3-chloropropyl)-5-fluoroanilino]methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for 2-[2-[[5-[[2-(3-chloropropyl)-5-fluoroanilino]methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for 2-[2-[[5-[[2-(3-chloropropyl)-5-fluoroanilino]methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate is O=C([O-])Cc1csc(NC(=O)c2ccc(CNc3cc(F)ccc3CCCCl)s2)n1.
What is the InChIKey of 2-[2-[[5-[[2-(3-chloropropyl)-5-fluoroanilino]methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is RCZWJWGXOLXUCF-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H19ClFN3O3S2/c21-7-1-2-12-3-4-13(22)8-16(12)23-10-15-5-6-17(30-15)19(28)25-20-24-14(11-29-20)9-18(26)27/h3-6,8,11,23H,1-2,7,9-10H2,(H,26,27)(H,24,25,28)/p-1.
What are the key properties of 2-[2-[[5-[[2-(3-chloropropyl)-5-fluoroanilino]methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
2-[2-[[5-[[2-(3-chloropropyl)-5-fluoroanilino]methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 466.97 g/mol, XLogP of 3.67, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-[[2-(3-chloropropyl)-5-fluoroanilino]methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 145485798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).