6-chloro-2-[[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-3-(4-methoxyphenyl)quinazolin-4-one

C24H17Cl2N5O2S2 — CID 126962568

IUPAC6-chloro-2-[[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-3-(4-methoxyphenyl)quinazolin-4-one
SMILESCOc1ccc(-n2c(SCc3nnc(Nc4ccc(Cl)cc4)s3)nc3ccc(Cl)cc3c2=O)cc1
InChIInChI=1S/C24H17Cl2N5O2S2/c1-33-18-9-7-17(8-10-18)31-22(32)19-12-15(26)4-11-20(19)28-24(31)34-13-21-29-30-23(35-21)27-16-5-2-14(25)3-6-16/h2-12H,13H2,1H3,(H,27,30)
InChIKeyHRDQODQUFCLMPS-UHFFFAOYSA-N
MW542.47 g/mol
LogP6.59
Rot. Bonds7

About 6-chloro-2-[[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-3-(4-methoxyphenyl)quinazolin-4-one

6-chloro-2-[[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-3-(4-methoxyphenyl)quinazolin-4-one (PubChem CID 126962568) has the molecular formula C24H17Cl2N5O2S2 and a molecular weight of 542.47 g/mol. Its IUPAC name is 6-chloro-2-[[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-3-(4-methoxyphenyl)quinazolin-4-one.

Molecular Properties

Compound Name6-chloro-2-[[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-3-(4-methoxyphenyl)quinazolin-4-one
PubChem CID126962568
Molecular FormulaC24H17Cl2N5O2S2
Molecular Weight542.47 g/mol
Exact Mass541.02
IUPAC Name6-chloro-2-[[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-3-(4-methoxyphenyl)quinazolin-4-one
SMILESCOc1ccc(-n2c(SCc3nnc(Nc4ccc(Cl)cc4)s3)nc3ccc(Cl)cc3c2=O)cc1
InChIInChI=1S/C24H17Cl2N5O2S2/c1-33-18-9-7-17(8-10-18)31-22(32)19-12-15(26)4-11-20(19)28-24(31)34-13-21-29-30-23(35-21)27-16-5-2-14(25)3-6-16/h2-12H,13H2,1H3,(H,27,30)
InChIKeyHRDQODQUFCLMPS-UHFFFAOYSA-N
XLogP6.59
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.47
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6-chloro-2-[[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-3-(4-methoxyphenyl)quinazolin-4-one with MolForge

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Related Compounds

3-(4-chlorophenyl)-6,7-dimethoxy-2-[(4-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 134139321
5-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]methylsulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 123907368
6,7-dimethoxy-3-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 134146044
7-chloro-3-(4-chlorophenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one
CID 42985377
N-(3,5-dichlorophenyl)-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1393055
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2,5-dimethoxyphenyl)methylideneamino]acetamide
CID 3760430
3-(4-methoxyphenyl)-2-[(4-propan-2-ylphenyl)methylsulfanyl]quinazolin-4-one
CID 7253272
2-[(4-chlorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
CID 46362412
N-(4-chlorophenyl)-2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16538626
3-(4-chlorophenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one
CID 2375017
2-[2-(4-chlorophenoxy)ethylsulfanyl]-3-(4-ethoxyphenyl)quinazolin-4-one
CID 4566776
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-(3,4-dimethoxyphenyl)quinazolin-4-one
CID 4802315

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-3-(4-methoxyphenyl)quinazolin-4-one?
The IUPAC name of 6-chloro-2-[[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-3-(4-methoxyphenyl)quinazolin-4-one (CID 126962568) is 6-chloro-2-[[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-3-(4-methoxyphenyl)quinazolin-4-one.
What is the SMILES notation for 6-chloro-2-[[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-3-(4-methoxyphenyl)quinazolin-4-one?
The canonical SMILES for 6-chloro-2-[[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-3-(4-methoxyphenyl)quinazolin-4-one is COc1ccc(-n2c(SCc3nnc(Nc4ccc(Cl)cc4)s3)nc3ccc(Cl)cc3c2=O)cc1.
What is the InChIKey of 6-chloro-2-[[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-3-(4-methoxyphenyl)quinazolin-4-one?
The InChIKey is HRDQODQUFCLMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2N5O2S2/c1-33-18-9-7-17(8-10-18)31-22(32)19-12-15(26)4-11-20(19)28-24(31)34-13-21-29-30-23(35-21)27-16-5-2-14(25)3-6-16/h2-12H,13H2,1H3,(H,27,30).
What are the key properties of 6-chloro-2-[[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-3-(4-methoxyphenyl)quinazolin-4-one?
6-chloro-2-[[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-3-(4-methoxyphenyl)quinazolin-4-one has a molecular weight of 542.47 g/mol, XLogP of 6.59, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-3-(4-methoxyphenyl)quinazolin-4-one is sourced from PubChem (CID 126962568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).