N-[4-[[2-amino-4-(3-chlorophenyl)-1,3-benzothiazol-6-yl]methyl]phenyl]hydroxylamine

C20H16ClN3OS — CID 143810401

IUPACN-[4-[[2-amino-4-(3-chlorophenyl)-1,3-benzothiazol-6-yl]methyl]phenyl]hydroxylamine
SMILESNc1nc2c(-c3cccc(Cl)c3)cc(Cc3ccc(NO)cc3)cc2s1
InChIInChI=1S/C20H16ClN3OS/c21-15-3-1-2-14(11-15)17-9-13(10-18-19(17)23-20(22)26-18)8-12-4-6-16(24-25)7-5-12/h1-7,9-11,24-25H,8H2,(H2,22,23)
InChIKeyRJRBDGZCKRIQNA-UHFFFAOYSA-N
MW381.89 g/mol
LogP5.59
Rot. Bonds4

About N-[4-[[2-amino-4-(3-chlorophenyl)-1,3-benzothiazol-6-yl]methyl]phenyl]hydroxylamine

N-[4-[[2-amino-4-(3-chlorophenyl)-1,3-benzothiazol-6-yl]methyl]phenyl]hydroxylamine (PubChem CID 143810401) has the molecular formula C20H16ClN3OS and a molecular weight of 381.89 g/mol. Its IUPAC name is N-[4-[[2-amino-4-(3-chlorophenyl)-1,3-benzothiazol-6-yl]methyl]phenyl]hydroxylamine.

Molecular Properties

Compound NameN-[4-[[2-amino-4-(3-chlorophenyl)-1,3-benzothiazol-6-yl]methyl]phenyl]hydroxylamine
PubChem CID143810401
Molecular FormulaC20H16ClN3OS
Molecular Weight381.89 g/mol
Exact Mass381.07
IUPAC NameN-[4-[[2-amino-4-(3-chlorophenyl)-1,3-benzothiazol-6-yl]methyl]phenyl]hydroxylamine
SMILESNc1nc2c(-c3cccc(Cl)c3)cc(Cc3ccc(NO)cc3)cc2s1
InChIInChI=1S/C20H16ClN3OS/c21-15-3-1-2-14(11-15)17-9-13(10-18-19(17)23-20(22)26-18)8-12-4-6-16(24-25)7-5-12/h1-7,9-11,24-25H,8H2,(H2,22,23)
InChIKeyRJRBDGZCKRIQNA-UHFFFAOYSA-N
XLogP5.59
TPSA71.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.89
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-amino-4-(3-chlorophenyl)-1,3-benzothiazol-6-yl]methyl]phenyl]hydroxylamine?
The IUPAC name of N-[4-[[2-amino-4-(3-chlorophenyl)-1,3-benzothiazol-6-yl]methyl]phenyl]hydroxylamine (CID 143810401) is N-[4-[[2-amino-4-(3-chlorophenyl)-1,3-benzothiazol-6-yl]methyl]phenyl]hydroxylamine.
What is the SMILES notation for N-[4-[[2-amino-4-(3-chlorophenyl)-1,3-benzothiazol-6-yl]methyl]phenyl]hydroxylamine?
The canonical SMILES for N-[4-[[2-amino-4-(3-chlorophenyl)-1,3-benzothiazol-6-yl]methyl]phenyl]hydroxylamine is Nc1nc2c(-c3cccc(Cl)c3)cc(Cc3ccc(NO)cc3)cc2s1.
What is the InChIKey of N-[4-[[2-amino-4-(3-chlorophenyl)-1,3-benzothiazol-6-yl]methyl]phenyl]hydroxylamine?
The InChIKey is RJRBDGZCKRIQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3OS/c21-15-3-1-2-14(11-15)17-9-13(10-18-19(17)23-20(22)26-18)8-12-4-6-16(24-25)7-5-12/h1-7,9-11,24-25H,8H2,(H2,22,23).
What are the key properties of N-[4-[[2-amino-4-(3-chlorophenyl)-1,3-benzothiazol-6-yl]methyl]phenyl]hydroxylamine?
N-[4-[[2-amino-4-(3-chlorophenyl)-1,3-benzothiazol-6-yl]methyl]phenyl]hydroxylamine has a molecular weight of 381.89 g/mol, XLogP of 5.59, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-amino-4-(3-chlorophenyl)-1,3-benzothiazol-6-yl]methyl]phenyl]hydroxylamine is sourced from PubChem (CID 143810401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).