methyl 3-[4-amino-5-[(2-methoxyphenyl)methylcarbamoyl]-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylbenzoate

C21H21N3O4S2 — CID 27536978

IUPACmethyl 3-[4-amino-5-[(2-methoxyphenyl)methylcarbamoyl]-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(-n2c(N)c(C(=O)NCc3ccccc3OC)sc2=S)c1
InChIInChI=1S/C21H21N3O4S2/c1-12-8-9-13(20(26)28-3)10-15(12)24-18(22)17(30-21(24)29)19(25)23-11-14-6-4-5-7-16(14)27-2/h4-10H,11,22H2,1-3H3,(H,23,25)
InChIKeyNLNRLDPSCXLNNV-UHFFFAOYSA-N
MW443.55 g/mol
LogP3.88
Rot. Bonds6

About methyl 3-[4-amino-5-[(2-methoxyphenyl)methylcarbamoyl]-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylbenzoate

methyl 3-[4-amino-5-[(2-methoxyphenyl)methylcarbamoyl]-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylbenzoate (PubChem CID 27536978) has the molecular formula C21H21N3O4S2 and a molecular weight of 443.55 g/mol. Its IUPAC name is methyl 3-[4-amino-5-[(2-methoxyphenyl)methylcarbamoyl]-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[4-amino-5-[(2-methoxyphenyl)methylcarbamoyl]-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylbenzoate
PubChem CID27536978
Molecular FormulaC21H21N3O4S2
Molecular Weight443.55 g/mol
Exact Mass443.10
IUPAC Namemethyl 3-[4-amino-5-[(2-methoxyphenyl)methylcarbamoyl]-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(-n2c(N)c(C(=O)NCc3ccccc3OC)sc2=S)c1
InChIInChI=1S/C21H21N3O4S2/c1-12-8-9-13(20(26)28-3)10-15(12)24-18(22)17(30-21(24)29)19(25)23-11-14-6-4-5-7-16(14)27-2/h4-10H,11,22H2,1-3H3,(H,23,25)
InChIKeyNLNRLDPSCXLNNV-UHFFFAOYSA-N
XLogP3.88
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_B(17)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 4-amino-3-(5-chloro-2-methoxyphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate
CID 4279143
4-methoxy-N-[(2-methoxyphenyl)methyl]-3-methylbenzamide
CID 17018061
N-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3,4-dimethylbenzamide
CID 9246288
4-amino-N-[(2-methoxyphenyl)methyl]-5-methylthiophene-2-carboxamide
CID 61091924
4-methoxy-N-[(2-methoxyphenyl)methyl]-2,5-dimethylbenzamide
CID 110761590
methyl 4-amino-3-[(2-methoxyphenyl)methylamino]benzoate
CID 82775514
N-[(2-methoxyphenyl)methyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 26734258
N-[(2-methoxyphenyl)methyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide
CID 7551248
ethyl 4-[4-amino-5-(2-phenylethylcarbamoyl)-2-sulfanylidene-1,3-thiazol-3-yl]benzoate
CID 3312116
N-[(2-ethoxyphenyl)methyl]-3-methoxy-4-methylbenzamide
CID 60565957
N-[(2-methoxyphenyl)methyl]-1-methylpyrrole-3-carboxamide
CID 110762648
4-methoxy-N-[(2-methoxyphenyl)methyl]-3-sulfamoylbenzamide
CID 36717267

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-amino-5-[(2-methoxyphenyl)methylcarbamoyl]-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylbenzoate?
The IUPAC name of methyl 3-[4-amino-5-[(2-methoxyphenyl)methylcarbamoyl]-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylbenzoate (CID 27536978) is methyl 3-[4-amino-5-[(2-methoxyphenyl)methylcarbamoyl]-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[4-amino-5-[(2-methoxyphenyl)methylcarbamoyl]-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylbenzoate?
The canonical SMILES for methyl 3-[4-amino-5-[(2-methoxyphenyl)methylcarbamoyl]-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylbenzoate is COC(=O)c1ccc(C)c(-n2c(N)c(C(=O)NCc3ccccc3OC)sc2=S)c1.
What is the InChIKey of methyl 3-[4-amino-5-[(2-methoxyphenyl)methylcarbamoyl]-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylbenzoate?
The InChIKey is NLNRLDPSCXLNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S2/c1-12-8-9-13(20(26)28-3)10-15(12)24-18(22)17(30-21(24)29)19(25)23-11-14-6-4-5-7-16(14)27-2/h4-10H,11,22H2,1-3H3,(H,23,25).
What are the key properties of methyl 3-[4-amino-5-[(2-methoxyphenyl)methylcarbamoyl]-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylbenzoate?
methyl 3-[4-amino-5-[(2-methoxyphenyl)methylcarbamoyl]-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylbenzoate has a molecular weight of 443.55 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-amino-5-[(2-methoxyphenyl)methylcarbamoyl]-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylbenzoate is sourced from PubChem (CID 27536978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).