ethyl 2-[(3-methoxybenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate

C16H17N3O4S2 — CID 2185566

IUPACethyl 2-[(3-methoxybenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=S)NC(=O)c2cccc(OC)c2)nc1C
InChIInChI=1S/C16H17N3O4S2/c1-4-23-14(21)12-9(2)17-16(25-12)19-15(24)18-13(20)10-6-5-7-11(8-10)22-3/h5-8H,4H2,1-3H3,(H2,17,18,19,20,24)
InChIKeyPXFWBTOLJMMQOY-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.76
Rot. Bonds5

About ethyl 2-[(3-methoxybenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[(3-methoxybenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 2185566) has the molecular formula C16H17N3O4S2 and a molecular weight of 379.46 g/mol. Its IUPAC name is ethyl 2-[(3-methoxybenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3-methoxybenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID2185566
Molecular FormulaC16H17N3O4S2
Molecular Weight379.46 g/mol
Exact Mass379.07
IUPAC Nameethyl 2-[(3-methoxybenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=S)NC(=O)c2cccc(OC)c2)nc1C
InChIInChI=1S/C16H17N3O4S2/c1-4-23-14(21)12-9(2)17-16(25-12)19-15(24)18-13(20)10-6-5-7-11(8-10)22-3/h5-8H,4H2,1-3H3,(H2,17,18,19,20,24)
InChIKeyPXFWBTOLJMMQOY-UHFFFAOYSA-N
XLogP2.76
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.76
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

3-methoxy-N-(4-methylthiazol-2-yl)benzamide
CID 2679292
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1,3-benzodioxole-5-carboxamide
CID 803577
2-[(3,4-dimethoxybenzoyl)amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
CID 897375
N-(5-acetyl-4-methyl(1,3-thiazol-2-yl))-4-(2-methylphenoxy)butanamide
CID 1637639
Methyl 2-(4-ethoxybenzamido)-4-methylthiazole-5-carboxylate
CID 1877175
Prop-2-enyl 2-[(4-methoxybenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 2138172
4-{N-[5-(ethoxycarbonyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl}phenyl acetate
CID 2992172
Ethyl 2-[(2-ethoxybenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 3149826
2-{[3-(4-methoxyphenyl)propanoyl]amino}-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
CID 4466078
N-(4,5-dimethyl-1,3-thiazol-2-yl)-3,4-dimethoxybenzamide
CID 737692
Ethyl 2-{[(benzoylamino)carbothioyl]amino}-4-methyl-1,3-thiazole-5-carboxylate
CID 782862
2-({[(4-methoxybenzoyl)amino]carbothioyl}amino)-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
CID 1000196

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-methoxybenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[(3-methoxybenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate (CID 2185566) is ethyl 2-[(3-methoxybenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(3-methoxybenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(3-methoxybenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=S)NC(=O)c2cccc(OC)c2)nc1C.
What is the InChIKey of ethyl 2-[(3-methoxybenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is PXFWBTOLJMMQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S2/c1-4-23-14(21)12-9(2)17-16(25-12)19-15(24)18-13(20)10-6-5-7-11(8-10)22-3/h5-8H,4H2,1-3H3,(H2,17,18,19,20,24).
What are the key properties of ethyl 2-[(3-methoxybenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[(3-methoxybenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 379.46 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-methoxybenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 2185566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).