Dimethyl 5-[carbamoyl(1,3-thiazol-2-yl)amino]benzene-1,3-dicarboxylate

Name: Dimethyl 5-[carbamoyl(1,3-thiazol-2-yl)amino]benzene-1,3-dicarboxylate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₄H₁₃N₃O₅S — CID 54503967

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPACdimethyl 5-[carbamoyl(1,3-thiazol-2-yl)amino]benzene-1,3-dicarboxylate

SMILESCOC(=O)c1cc(C(=O)OC)cc(N(C(N)=O)c2nccs2)c1

InChIInChI=1S/C14H13N3O5S/c1-21-11(18)8-5-9(12(19)22-2)7-10(6-8)17(13(15)20)14-16-3-4-23-14/h3-7H,1-2H3,(H2,15,20)

InChIKeyYEKCHVSUQFWYKO-UHFFFAOYSA-N

MW335.34 g/mol

LogP1.93

Rot. Bonds4

About Dimethyl 5-[carbamoyl(1,3-thiazol-2-yl)amino]benzene-1,3-dicarboxylate

Dimethyl 5-[carbamoyl(1,3-thiazol-2-yl)amino]benzene-1,3-dicarboxylate (PubChem CID 54503967) has the molecular formula C₁₄H₁₃N₃O₅S and a molecular weight of 335.34 g/mol. Its IUPAC name is dimethyl 5-[carbamoyl(1,3-thiazol-2-yl)amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name	Dimethyl 5-[carbamoyl(1,3-thiazol-2-yl)amino]benzene-1,3-dicarboxylate
PubChem CID	54503967
Molecular Formula	C₁₄H₁₃N₃O₅S
Molecular Weight	335.34 g/mol
Exact Mass	335.06
IUPAC Name	dimethyl 5-[carbamoyl(1,3-thiazol-2-yl)amino]benzene-1,3-dicarboxylate
SMILES	COC(=O)c1cc(C(=O)OC)cc(N(C(N)=O)c2nccs2)c1
InChI	InChI=1S/C14H13N3O5S/c1-21-11(18)8-5-9(12(19)22-2)7-10(6-8)17(13(15)20)14-16-3-4-23-14/h3-7H,1-2H3,(H2,15,20)
InChIKey	YEKCHVSUQFWYKO-UHFFFAOYSA-N
XLogP	1.93
TPSA	111.82 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	4
Heavy Atoms	23
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	335.34
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of Dimethyl 5-[carbamoyl(1,3-thiazol-2-yl)amino]benzene-1,3-dicarboxylate?

The IUPAC name of Dimethyl 5-[carbamoyl(1,3-thiazol-2-yl)amino]benzene-1,3-dicarboxylate (CID 54503967) is dimethyl 5-[carbamoyl(1,3-thiazol-2-yl)amino]benzene-1,3-dicarboxylate.

What is the SMILES notation for Dimethyl 5-[carbamoyl(1,3-thiazol-2-yl)amino]benzene-1,3-dicarboxylate?

The canonical SMILES for Dimethyl 5-[carbamoyl(1,3-thiazol-2-yl)amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(C(=O)OC)cc(N(C(N)=O)c2nccs2)c1.

What is the InChIKey of Dimethyl 5-[carbamoyl(1,3-thiazol-2-yl)amino]benzene-1,3-dicarboxylate?

The InChIKey is YEKCHVSUQFWYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O5S/c1-21-11(18)8-5-9(12(19)22-2)7-10(6-8)17(13(15)20)14-16-3-4-23-14/h3-7H,1-2H3,(H2,15,20).

What are the key properties of Dimethyl 5-[carbamoyl(1,3-thiazol-2-yl)amino]benzene-1,3-dicarboxylate?

Dimethyl 5-[carbamoyl(1,3-thiazol-2-yl)amino]benzene-1,3-dicarboxylate has a molecular weight of 335.34 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Dimethyl 5-[carbamoyl(1,3-thiazol-2-yl)amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 54503967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 54503967 — identifiers, structure, computed properties (public domain)

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