N-[(3-methoxyphenyl)methyl]-2-[2-[(Z)-(2-sulfanylidene-4aH-quinazolin-4-ylidene)amino]-1,3-thiazol-4-yl]acetamide

C21H19N5O2S2 — CID 156590051

IUPACN-[(3-methoxyphenyl)methyl]-2-[2-[(Z)-(2-sulfanylidene-4aH-quinazolin-4-ylidene)amino]-1,3-thiazol-4-yl]acetamide
SMILESCOc1cccc(CNC(=O)Cc2csc(/N=C3\NC(=S)N=C4C=CC=CC43)n2)c1
InChIInChI=1S/C21H19N5O2S2/c1-28-15-6-4-5-13(9-15)11-22-18(27)10-14-12-30-21(23-14)26-19-16-7-2-3-8-17(16)24-20(29)25-19/h2-9,12,16H,10-11H2,1H3,(H,22,27)(H,23,25,26,29)
InChIKeyOBKNFNCQBUPPAY-UHFFFAOYSA-N
MW437.55 g/mol
LogP3.11
Rot. Bonds6

About N-[(3-methoxyphenyl)methyl]-2-[2-[(Z)-(2-sulfanylidene-4aH-quinazolin-4-ylidene)amino]-1,3-thiazol-4-yl]acetamide

N-[(3-methoxyphenyl)methyl]-2-[2-[(Z)-(2-sulfanylidene-4aH-quinazolin-4-ylidene)amino]-1,3-thiazol-4-yl]acetamide (PubChem CID 156590051) has the molecular formula C21H19N5O2S2 and a molecular weight of 437.55 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-2-[2-[(Z)-(2-sulfanylidene-4aH-quinazolin-4-ylidene)amino]-1,3-thiazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-2-[2-[(Z)-(2-sulfanylidene-4aH-quinazolin-4-ylidene)amino]-1,3-thiazol-4-yl]acetamide
PubChem CID156590051
Molecular FormulaC21H19N5O2S2
Molecular Weight437.55 g/mol
Exact Mass437.10
IUPAC NameN-[(3-methoxyphenyl)methyl]-2-[2-[(Z)-(2-sulfanylidene-4aH-quinazolin-4-ylidene)amino]-1,3-thiazol-4-yl]acetamide
SMILESCOc1cccc(CNC(=O)Cc2csc(/N=C3\NC(=S)N=C4C=CC=CC43)n2)c1
InChIInChI=1S/C21H19N5O2S2/c1-28-15-6-4-5-13(9-15)11-22-18(27)10-14-12-30-21(23-14)26-19-16-7-2-3-8-17(16)24-20(29)25-19/h2-9,12,16H,10-11H2,1H3,(H,22,27)(H,23,25,26,29)
InChIKeyOBKNFNCQBUPPAY-UHFFFAOYSA-N
XLogP3.11
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl N-[4-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]carbamate
CID 16883817
N-[4-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-2,2-dimethylpropanamide
CID 18568246
2-(2-anilino-1,3-thiazol-4-yl)-N-[(3-methoxyphenyl)methyl]acetamide
CID 30940483
N-[4-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 16881455
(2S)-N-[4-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 42590169
N-[(3-methoxyphenyl)methyl]-2-[2-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide
CID 16899648
2-(3-methoxyphenyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]acetamide
CID 110728108
N-[(3-methoxyphenyl)methyl]-2-naphthalen-1-ylacetamide
CID 2086540
2-(3-methoxyphenyl)-N-(1,3-thiazol-4-ylmethyl)acetamide
CID 49345906
(3Z)-1-benzyl-3-[3-[(3-methoxyphenyl)methyl]-2-oxo-4aH-quinazolin-4-ylidene]urea
CID 178186526
1-(4-ethyl-1,3-thiazol-2-yl)-3-[(3-methoxyphenyl)methyl]urea
CID 87065383
2-(aminomethyl)-N-[(3-methoxyphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 66377643

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-2-[2-[(Z)-(2-sulfanylidene-4aH-quinazolin-4-ylidene)amino]-1,3-thiazol-4-yl]acetamide?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-2-[2-[(Z)-(2-sulfanylidene-4aH-quinazolin-4-ylidene)amino]-1,3-thiazol-4-yl]acetamide (CID 156590051) is N-[(3-methoxyphenyl)methyl]-2-[2-[(Z)-(2-sulfanylidene-4aH-quinazolin-4-ylidene)amino]-1,3-thiazol-4-yl]acetamide.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-2-[2-[(Z)-(2-sulfanylidene-4aH-quinazolin-4-ylidene)amino]-1,3-thiazol-4-yl]acetamide?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-2-[2-[(Z)-(2-sulfanylidene-4aH-quinazolin-4-ylidene)amino]-1,3-thiazol-4-yl]acetamide is COc1cccc(CNC(=O)Cc2csc(/N=C3\NC(=S)N=C4C=CC=CC43)n2)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-2-[2-[(Z)-(2-sulfanylidene-4aH-quinazolin-4-ylidene)amino]-1,3-thiazol-4-yl]acetamide?
The InChIKey is OBKNFNCQBUPPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S2/c1-28-15-6-4-5-13(9-15)11-22-18(27)10-14-12-30-21(23-14)26-19-16-7-2-3-8-17(16)24-20(29)25-19/h2-9,12,16H,10-11H2,1H3,(H,22,27)(H,23,25,26,29).
What are the key properties of N-[(3-methoxyphenyl)methyl]-2-[2-[(Z)-(2-sulfanylidene-4aH-quinazolin-4-ylidene)amino]-1,3-thiazol-4-yl]acetamide?
N-[(3-methoxyphenyl)methyl]-2-[2-[(Z)-(2-sulfanylidene-4aH-quinazolin-4-ylidene)amino]-1,3-thiazol-4-yl]acetamide has a molecular weight of 437.55 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-2-[2-[(Z)-(2-sulfanylidene-4aH-quinazolin-4-ylidene)amino]-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 156590051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).