2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-naphthalen-1-ylmethylideneamino]acetamide

C27H19BrN4O2S — CID 6133590

IUPAC2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-naphthalen-1-ylmethylideneamino]acetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Br)cc1)N/N=C\c1cccc2ccccc12
InChIInChI=1S/C27H19BrN4O2S/c28-20-12-14-21(15-13-20)32-26(34)23-10-3-4-11-24(23)30-27(32)35-17-25(33)31-29-16-19-8-5-7-18-6-1-2-9-22(18)19/h1-16H,17H2,(H,31,33)/b29-16-
InChIKeyGWKGNTFIMQXHQO-MWLSYYOVSA-N
MW543.45 g/mol
LogP5.54
Rot. Bonds6

About 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-naphthalen-1-ylmethylideneamino]acetamide

2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-naphthalen-1-ylmethylideneamino]acetamide (PubChem CID 6133590) has the molecular formula C27H19BrN4O2S and a molecular weight of 543.45 g/mol. Its IUPAC name is 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-naphthalen-1-ylmethylideneamino]acetamide.

Molecular Properties

Compound Name2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-naphthalen-1-ylmethylideneamino]acetamide
PubChem CID6133590
Molecular FormulaC27H19BrN4O2S
Molecular Weight543.45 g/mol
Exact Mass542.04
IUPAC Name2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-naphthalen-1-ylmethylideneamino]acetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Br)cc1)N/N=C\c1cccc2ccccc12
InChIInChI=1S/C27H19BrN4O2S/c28-20-12-14-21(15-13-20)32-26(34)23-10-3-4-11-24(23)30-27(32)35-17-25(33)31-29-16-19-8-5-7-18-6-1-2-9-22(18)19/h1-16H,17H2,(H,31,33)/b29-16-
InChIKeyGWKGNTFIMQXHQO-MWLSYYOVSA-N
XLogP5.54
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.45
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-naphthalen-1-ylmethylideneamino]acetamide with MolForge

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Related Compounds

N-[(Z)-(2-bromophenyl)methylideneamino]-2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6133666
2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 135605898
N-[(Z)-(3-bromophenyl)methylideneamino]-2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6133538
2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2,3,4-trimethoxyphenyl)methylideneamino]acetamide
CID 4508153
2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-fluorophenyl)methylideneamino]acetamide
CID 4507982
N-[(Z)-(2-bromophenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6129364
N-[(4-bromophenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 5019256
2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide
CID 6133761
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 135630655
N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 136736873
N-[(2-chlorophenyl)methylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4510714
2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide
CID 136886939

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-naphthalen-1-ylmethylideneamino]acetamide?
The IUPAC name of 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-naphthalen-1-ylmethylideneamino]acetamide (CID 6133590) is 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-naphthalen-1-ylmethylideneamino]acetamide.
What is the SMILES notation for 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-naphthalen-1-ylmethylideneamino]acetamide?
The canonical SMILES for 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-naphthalen-1-ylmethylideneamino]acetamide is O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Br)cc1)N/N=C\c1cccc2ccccc12.
What is the InChIKey of 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-naphthalen-1-ylmethylideneamino]acetamide?
The InChIKey is GWKGNTFIMQXHQO-MWLSYYOVSA-N. The full InChI is InChI=1S/C27H19BrN4O2S/c28-20-12-14-21(15-13-20)32-26(34)23-10-3-4-11-24(23)30-27(32)35-17-25(33)31-29-16-19-8-5-7-18-6-1-2-9-22(18)19/h1-16H,17H2,(H,31,33)/b29-16-.
What are the key properties of 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-naphthalen-1-ylmethylideneamino]acetamide?
2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-naphthalen-1-ylmethylideneamino]acetamide has a molecular weight of 543.45 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-naphthalen-1-ylmethylideneamino]acetamide is sourced from PubChem (CID 6133590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).