2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[(4-methoxyphenyl)methoxycarbonylamino]acetic acid

C16H16ClN3O6S — CID 13336781

IUPAC2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[(4-methoxyphenyl)methoxycarbonylamino]acetic acid
SMILESCOc1ccc(COC(=O)NC(C(=O)O)c2csc(NC(=O)CCl)n2)cc1
InChIInChI=1S/C16H16ClN3O6S/c1-25-10-4-2-9(3-5-10)7-26-16(24)20-13(14(22)23)11-8-27-15(18-11)19-12(21)6-17/h2-5,8,13H,6-7H2,1H3,(H,20,24)(H,22,23)(H,18,19,21)
InChIKeyWCHTUBIWOSZGBP-UHFFFAOYSA-N
MW413.84 g/mol
LogP2.38
Rot. Bonds8

About 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[(4-methoxyphenyl)methoxycarbonylamino]acetic acid

2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[(4-methoxyphenyl)methoxycarbonylamino]acetic acid (PubChem CID 13336781) has the molecular formula C16H16ClN3O6S and a molecular weight of 413.84 g/mol. Its IUPAC name is 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[(4-methoxyphenyl)methoxycarbonylamino]acetic acid.

Molecular Properties

Compound Name2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[(4-methoxyphenyl)methoxycarbonylamino]acetic acid
PubChem CID13336781
Molecular FormulaC16H16ClN3O6S
Molecular Weight413.84 g/mol
Exact Mass413.04
IUPAC Name2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[(4-methoxyphenyl)methoxycarbonylamino]acetic acid
SMILESCOc1ccc(COC(=O)NC(C(=O)O)c2csc(NC(=O)CCl)n2)cc1
InChIInChI=1S/C16H16ClN3O6S/c1-25-10-4-2-9(3-5-10)7-26-16(24)20-13(14(22)23)11-8-27-15(18-11)19-12(21)6-17/h2-5,8,13H,6-7H2,1H3,(H,20,24)(H,22,23)(H,18,19,21)
InChIKeyWCHTUBIWOSZGBP-UHFFFAOYSA-N
XLogP2.38
TPSA126.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.84
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[(4-methoxyphenyl)methoxycarbonylamino]acetic acid with MolForge

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Related Compounds

N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)acetamide
CID 64556459
2-(2-tert-butyl-1,3-thiazol-4-yl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 104862940
N-[4-(1-hydroxyethyl)-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)acetamide
CID 64545259
(2R)-3-hydroxy-2-[(4-methoxyphenyl)methoxycarbonylamino]propanoic acid
CID 18611397
(2S)-2-[(2-chloroacetyl)amino]-2-(4-methoxyphenyl)acetic acid
CID 154100928
2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-propan-2-yloxyacetamide
CID 151093979
prop-2-enyl 2-nitroso-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetate
CID 54224702
2-chloro-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 4769785
2-(4-methoxyphenyl)-N-(1,3-thiazol-2-yl)acetamide
CID 770967
[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7488704
methyl 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-phenylmethoxyiminoacetate
CID 173396675
2-[(4-methylphenyl)methoxycarbonylamino]-2-thiophen-2-ylacetic acid
CID 22757837

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[(4-methoxyphenyl)methoxycarbonylamino]acetic acid?
The IUPAC name of 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[(4-methoxyphenyl)methoxycarbonylamino]acetic acid (CID 13336781) is 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[(4-methoxyphenyl)methoxycarbonylamino]acetic acid.
What is the SMILES notation for 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[(4-methoxyphenyl)methoxycarbonylamino]acetic acid?
The canonical SMILES for 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[(4-methoxyphenyl)methoxycarbonylamino]acetic acid is COc1ccc(COC(=O)NC(C(=O)O)c2csc(NC(=O)CCl)n2)cc1.
What is the InChIKey of 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[(4-methoxyphenyl)methoxycarbonylamino]acetic acid?
The InChIKey is WCHTUBIWOSZGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O6S/c1-25-10-4-2-9(3-5-10)7-26-16(24)20-13(14(22)23)11-8-27-15(18-11)19-12(21)6-17/h2-5,8,13H,6-7H2,1H3,(H,20,24)(H,22,23)(H,18,19,21).
What are the key properties of 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[(4-methoxyphenyl)methoxycarbonylamino]acetic acid?
2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[(4-methoxyphenyl)methoxycarbonylamino]acetic acid has a molecular weight of 413.84 g/mol, XLogP of 2.38, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[(4-methoxyphenyl)methoxycarbonylamino]acetic acid is sourced from PubChem (CID 13336781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).