ethyl 2-[2-[(4-methylbenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate

C16H17N3O3S2 — CID 1330547

IUPACethyl 2-[2-[(4-methylbenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=S)NC(=O)c2ccc(C)cc2)n1
InChIInChI=1S/C16H17N3O3S2/c1-3-22-13(20)8-12-9-24-16(17-12)19-15(23)18-14(21)11-6-4-10(2)5-7-11/h4-7,9H,3,8H2,1-2H3,(H2,17,18,19,21,23)
InChIKeySNJNMUGOMVPSBV-UHFFFAOYSA-N
MW363.46 g/mol
LogP2.68
Rot. Bonds5

About ethyl 2-[2-[(4-methylbenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[(4-methylbenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate (PubChem CID 1330547) has the molecular formula C16H17N3O3S2 and a molecular weight of 363.46 g/mol. Its IUPAC name is ethyl 2-[2-[(4-methylbenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(4-methylbenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate
PubChem CID1330547
Molecular FormulaC16H17N3O3S2
Molecular Weight363.46 g/mol
Exact Mass363.07
IUPAC Nameethyl 2-[2-[(4-methylbenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=S)NC(=O)c2ccc(C)cc2)n1
InChIInChI=1S/C16H17N3O3S2/c1-3-22-13(20)8-12-9-24-16(17-12)19-15(23)18-14(21)11-6-4-10(2)5-7-11/h4-7,9H,3,8H2,1-2H3,(H2,17,18,19,21,23)
InChIKeySNJNMUGOMVPSBV-UHFFFAOYSA-N
XLogP2.68
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(4-methylbenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[(4-methylbenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate (CID 1330547) is ethyl 2-[2-[(4-methylbenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(4-methylbenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(4-methylbenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=S)NC(=O)c2ccc(C)cc2)n1.
What is the InChIKey of ethyl 2-[2-[(4-methylbenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate?
The InChIKey is SNJNMUGOMVPSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S2/c1-3-22-13(20)8-12-9-24-16(17-12)19-15(23)18-14(21)11-6-4-10(2)5-7-11/h4-7,9H,3,8H2,1-2H3,(H2,17,18,19,21,23).
What are the key properties of ethyl 2-[2-[(4-methylbenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[(4-methylbenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate has a molecular weight of 363.46 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(4-methylbenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 1330547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).