2-[(4-cyclopropyl-1,3-thiazol-2-yl)carbamoylamino]-2-thiophen-2-ylacetic acid

C13H13N3O3S2 — CID 115285358

IUPAC2-[(4-cyclopropyl-1,3-thiazol-2-yl)carbamoylamino]-2-thiophen-2-ylacetic acid
SMILESO=C(Nc1nc(C2CC2)cs1)NC(C(=O)O)c1cccs1
InChIInChI=1S/C13H13N3O3S2/c17-11(18)10(9-2-1-5-20-9)15-12(19)16-13-14-8(6-21-13)7-3-4-7/h1-2,5-7,10H,3-4H2,(H,17,18)(H2,14,15,16,19)
InChIKeyKYIYHKGAUOUPLM-UHFFFAOYSA-N
MW323.40 g/mol
LogP3.03
Rot. Bonds5

About 2-[(4-cyclopropyl-1,3-thiazol-2-yl)carbamoylamino]-2-thiophen-2-ylacetic acid

2-[(4-cyclopropyl-1,3-thiazol-2-yl)carbamoylamino]-2-thiophen-2-ylacetic acid (PubChem CID 115285358) has the molecular formula C13H13N3O3S2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 2-[(4-cyclopropyl-1,3-thiazol-2-yl)carbamoylamino]-2-thiophen-2-ylacetic acid.

Molecular Properties

Compound Name2-[(4-cyclopropyl-1,3-thiazol-2-yl)carbamoylamino]-2-thiophen-2-ylacetic acid
PubChem CID115285358
Molecular FormulaC13H13N3O3S2
Molecular Weight323.40 g/mol
Exact Mass323.04
IUPAC Name2-[(4-cyclopropyl-1,3-thiazol-2-yl)carbamoylamino]-2-thiophen-2-ylacetic acid
SMILESO=C(Nc1nc(C2CC2)cs1)NC(C(=O)O)c1cccs1
InChIInChI=1S/C13H13N3O3S2/c17-11(18)10(9-2-1-5-20-9)15-12(19)16-13-14-8(6-21-13)7-3-4-7/h1-2,5-7,10H,3-4H2,(H,17,18)(H2,14,15,16,19)
InChIKeyKYIYHKGAUOUPLM-UHFFFAOYSA-N
XLogP3.03
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(Thiophen-2-ylmethylcarbamoylamino)-1,3-thiazol-4-yl]acetic acid
CID 143516286
2-(2-{[(Thiophen-2-yl)methyl]amino}-1,3-thiazol-4-yl)acetic acid
CID 9148566
2-[[2-[2-[(2-Thiophen-2-ylacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]propanoic acid
CID 23850596
4-Methyl-2-[[2-[2-[(2-thiophen-2-ylacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]pentanoic acid
CID 24079619
3-Methyl-2-[[2-[2-[(2-thiophen-2-ylacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]butanoic acid
CID 24128995
2-[2-[[2-(Thiophene-2-carbonylamino)acetyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 43354605
5-(4-ethyl-1,3-thiazol-2-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid
CID 55152926
5-[(4-Propan-2-yl-1,3-thiazol-2-yl)carbamoyl]thiophene-2-carboxylic acid
CID 60721950
2-[(4-Methyl-1,3-thiazol-2-yl)carbamoylamino]-2-phenylacetic acid
CID 61194216
(2R)-2-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]-2-phenylacetic acid
CID 61194222
5-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid
CID 61805965
5-(1,3-thiazol-2-ylcarbamoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid
CID 61806351

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopropyl-1,3-thiazol-2-yl)carbamoylamino]-2-thiophen-2-ylacetic acid?
The IUPAC name of 2-[(4-cyclopropyl-1,3-thiazol-2-yl)carbamoylamino]-2-thiophen-2-ylacetic acid (CID 115285358) is 2-[(4-cyclopropyl-1,3-thiazol-2-yl)carbamoylamino]-2-thiophen-2-ylacetic acid.
What is the SMILES notation for 2-[(4-cyclopropyl-1,3-thiazol-2-yl)carbamoylamino]-2-thiophen-2-ylacetic acid?
The canonical SMILES for 2-[(4-cyclopropyl-1,3-thiazol-2-yl)carbamoylamino]-2-thiophen-2-ylacetic acid is O=C(Nc1nc(C2CC2)cs1)NC(C(=O)O)c1cccs1.
What is the InChIKey of 2-[(4-cyclopropyl-1,3-thiazol-2-yl)carbamoylamino]-2-thiophen-2-ylacetic acid?
The InChIKey is KYIYHKGAUOUPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S2/c17-11(18)10(9-2-1-5-20-9)15-12(19)16-13-14-8(6-21-13)7-3-4-7/h1-2,5-7,10H,3-4H2,(H,17,18)(H2,14,15,16,19).
What are the key properties of 2-[(4-cyclopropyl-1,3-thiazol-2-yl)carbamoylamino]-2-thiophen-2-ylacetic acid?
2-[(4-cyclopropyl-1,3-thiazol-2-yl)carbamoylamino]-2-thiophen-2-ylacetic acid has a molecular weight of 323.40 g/mol, XLogP of 3.03, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclopropyl-1,3-thiazol-2-yl)carbamoylamino]-2-thiophen-2-ylacetic acid is sourced from PubChem (CID 115285358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).