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

C16H17N3O4S2 — CID 18822966

IUPACethyl 2-[2-[(3-methoxybenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=S)NC(=O)c2cccc(OC)c2)n1
InChIInChI=1S/C16H17N3O4S2/c1-3-23-13(20)8-11-9-25-16(17-11)19-15(24)18-14(21)10-5-4-6-12(7-10)22-2/h4-7,9H,3,8H2,1-2H3,(H2,17,18,19,21,24)
InChIKeyNHWPNUZFFPBMOQ-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.38
Rot. Bonds6

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

ethyl 2-[2-[(3-methoxybenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate (PubChem CID 18822966) has the molecular formula C16H17N3O4S2 and a molecular weight of 379.46 g/mol. Its IUPAC name is ethyl 2-[2-[(3-methoxybenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(3-methoxybenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate
PubChem CID18822966
Molecular FormulaC16H17N3O4S2
Molecular Weight379.46 g/mol
Exact Mass379.07
IUPAC Nameethyl 2-[2-[(3-methoxybenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=S)NC(=O)c2cccc(OC)c2)n1
InChIInChI=1S/C16H17N3O4S2/c1-3-23-13(20)8-11-9-25-16(17-11)19-15(24)18-14(21)10-5-4-6-12(7-10)22-2/h4-7,9H,3,8H2,1-2H3,(H2,17,18,19,21,24)
InChIKeyNHWPNUZFFPBMOQ-UHFFFAOYSA-N
XLogP2.38
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate
CID 2314297
ethyl 2-[2-[[2-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate
CID 18912864
ethyl 2-[2-(carbamothioylamino)-1,3-thiazol-4-yl]acetate
CID 16637409
ethyl 2-[2-[(2-phenoxyacetyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate
CID 23762134
ethyl 2-[2-[3-(3-methoxyphenyl)propanoylamino]-1,3-thiazol-4-yl]acetate
CID 24620243
ethyl 2-[2-[[2-[4-[(3-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate
CID 21170198
3-ethoxy-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide
CID 1018432
ethyl 2-[2-[(4-phenoxybenzoyl)amino]-1,3-thiazol-4-yl]acetate
CID 2466553
ethyl 2-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoylamino]-1,3-thiazol-4-yl]acetate
CID 1083515
methyl 2-[2-[(3-methylbenzoyl)amino]-1,3-thiazol-4-yl]acetate
CID 35569810
ethyl 2-(2-acetamido-1,3-thiazol-4-yl)acetate
CID 3477732
ethyl 2-[2-(3-carbamoylanilino)-1,3-thiazol-4-yl]acetate
CID 107810524

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(3-methoxybenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[(3-methoxybenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate (CID 18822966) is ethyl 2-[2-[(3-methoxybenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(3-methoxybenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(3-methoxybenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=S)NC(=O)c2cccc(OC)c2)n1.
What is the InChIKey of ethyl 2-[2-[(3-methoxybenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate?
The InChIKey is NHWPNUZFFPBMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S2/c1-3-23-13(20)8-11-9-25-16(17-11)19-15(24)18-14(21)10-5-4-6-12(7-10)22-2/h4-7,9H,3,8H2,1-2H3,(H2,17,18,19,21,24).
What are the key properties of ethyl 2-[2-[(3-methoxybenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[(3-methoxybenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate has a molecular weight of 379.46 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(3-methoxybenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 18822966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).