2-amino-4-methylbenzenethiol;2-[(E)-2-(4-chlorophenyl)ethenyl]-5-methyl-1,3-benzothiazole;(E)-3-(4-chlorophenyl)prop-2-enal

C32H28Cl2N2OS2 — CID 162011367

IUPAC2-amino-4-methylbenzenethiol;2-[(E)-2-(4-chlorophenyl)ethenyl]-5-methyl-1,3-benzothiazole;(E)-3-(4-chlorophenyl)prop-2-enal
SMILESCc1ccc(S)c(N)c1.Cc1ccc2sc(/C=C/c3ccc(Cl)cc3)nc2c1.O=C/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C16H12ClNS.C9H7ClO.C7H9NS/c1-11-2-8-15-14(10-11)18-16(19-15)9-5-12-3-6-13(17)7-4-12;10-9-5-3-8(4-6-9)2-1-7-11;1-5-2-3-7(9)6(8)4-5/h2-10H,1H3;1-7H;2-4,9H,8H2,1H3/b9-5+;2-1+;
InChIKeyYTNGBJNZERRQJX-XPWZDBJMSA-N
MW591.63 g/mol
LogP9.85
Rot. Bonds4

About 2-amino-4-methylbenzenethiol;2-[(E)-2-(4-chlorophenyl)ethenyl]-5-methyl-1,3-benzothiazole;(E)-3-(4-chlorophenyl)prop-2-enal

2-amino-4-methylbenzenethiol;2-[(E)-2-(4-chlorophenyl)ethenyl]-5-methyl-1,3-benzothiazole;(E)-3-(4-chlorophenyl)prop-2-enal (PubChem CID 162011367) has the molecular formula C32H28Cl2N2OS2 and a molecular weight of 591.63 g/mol. Its IUPAC name is 2-amino-4-methylbenzenethiol;2-[(E)-2-(4-chlorophenyl)ethenyl]-5-methyl-1,3-benzothiazole;(E)-3-(4-chlorophenyl)prop-2-enal.

Molecular Properties

Compound Name2-amino-4-methylbenzenethiol;2-[(E)-2-(4-chlorophenyl)ethenyl]-5-methyl-1,3-benzothiazole;(E)-3-(4-chlorophenyl)prop-2-enal
PubChem CID162011367
Molecular FormulaC32H28Cl2N2OS2
Molecular Weight591.63 g/mol
Exact Mass590.10
IUPAC Name2-amino-4-methylbenzenethiol;2-[(E)-2-(4-chlorophenyl)ethenyl]-5-methyl-1,3-benzothiazole;(E)-3-(4-chlorophenyl)prop-2-enal
SMILESCc1ccc(S)c(N)c1.Cc1ccc2sc(/C=C/c3ccc(Cl)cc3)nc2c1.O=C/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C16H12ClNS.C9H7ClO.C7H9NS/c1-11-2-8-15-14(10-11)18-16(19-15)9-5-12-3-6-13(17)7-4-12;10-9-5-3-8(4-6-9)2-1-7-11;1-5-2-3-7(9)6(8)4-5/h2-10H,1H3;1-7H;2-4,9H,8H2,1H3/b9-5+;2-1+;
InChIKeyYTNGBJNZERRQJX-XPWZDBJMSA-N
XLogP9.85
TPSA55.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.63
LogP ≤ 59.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methylbenzenethiol;2-[(E)-2-(4-chlorophenyl)ethenyl]-5-methyl-1,3-benzothiazole;(E)-3-(4-chlorophenyl)prop-2-enal?
The IUPAC name of 2-amino-4-methylbenzenethiol;2-[(E)-2-(4-chlorophenyl)ethenyl]-5-methyl-1,3-benzothiazole;(E)-3-(4-chlorophenyl)prop-2-enal (CID 162011367) is 2-amino-4-methylbenzenethiol;2-[(E)-2-(4-chlorophenyl)ethenyl]-5-methyl-1,3-benzothiazole;(E)-3-(4-chlorophenyl)prop-2-enal.
What is the SMILES notation for 2-amino-4-methylbenzenethiol;2-[(E)-2-(4-chlorophenyl)ethenyl]-5-methyl-1,3-benzothiazole;(E)-3-(4-chlorophenyl)prop-2-enal?
The canonical SMILES for 2-amino-4-methylbenzenethiol;2-[(E)-2-(4-chlorophenyl)ethenyl]-5-methyl-1,3-benzothiazole;(E)-3-(4-chlorophenyl)prop-2-enal is Cc1ccc(S)c(N)c1.Cc1ccc2sc(/C=C/c3ccc(Cl)cc3)nc2c1.O=C/C=C/c1ccc(Cl)cc1.
What is the InChIKey of 2-amino-4-methylbenzenethiol;2-[(E)-2-(4-chlorophenyl)ethenyl]-5-methyl-1,3-benzothiazole;(E)-3-(4-chlorophenyl)prop-2-enal?
The InChIKey is YTNGBJNZERRQJX-XPWZDBJMSA-N. The full InChI is InChI=1S/C16H12ClNS.C9H7ClO.C7H9NS/c1-11-2-8-15-14(10-11)18-16(19-15)9-5-12-3-6-13(17)7-4-12;10-9-5-3-8(4-6-9)2-1-7-11;1-5-2-3-7(9)6(8)4-5/h2-10H,1H3;1-7H;2-4,9H,8H2,1H3/b9-5+;2-1+;.
What are the key properties of 2-amino-4-methylbenzenethiol;2-[(E)-2-(4-chlorophenyl)ethenyl]-5-methyl-1,3-benzothiazole;(E)-3-(4-chlorophenyl)prop-2-enal?
2-amino-4-methylbenzenethiol;2-[(E)-2-(4-chlorophenyl)ethenyl]-5-methyl-1,3-benzothiazole;(E)-3-(4-chlorophenyl)prop-2-enal has a molecular weight of 591.63 g/mol, XLogP of 9.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methylbenzenethiol;2-[(E)-2-(4-chlorophenyl)ethenyl]-5-methyl-1,3-benzothiazole;(E)-3-(4-chlorophenyl)prop-2-enal is sourced from PubChem (CID 162011367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).