2-[3-(dimethylamino)propyl]-5-[(2-methyl-4-nitrophenyl)diazenyl]-1,2-benzothiazol-3-one

C19H21N5O3S — CID 19779136

IUPAC2-[3-(dimethylamino)propyl]-5-[(2-methyl-4-nitrophenyl)diazenyl]-1,2-benzothiazol-3-one
SMILESCc1cc([N+](=O)[O-])ccc1/N=N/c1ccc2sn(CCCN(C)C)c(=O)c2c1
InChIInChI=1S/C19H21N5O3S/c1-13-11-15(24(26)27)6-7-17(13)21-20-14-5-8-18-16(12-14)19(25)23(28-18)10-4-9-22(2)3/h5-8,11-12H,4,9-10H2,1-3H3/b21-20+
InChIKeySXISJUCDPQBJLO-QZQOTICOSA-N
MW399.48 g/mol
LogP4.65
Rot. Bonds7

About 2-[3-(dimethylamino)propyl]-5-[(2-methyl-4-nitrophenyl)diazenyl]-1,2-benzothiazol-3-one

2-[3-(dimethylamino)propyl]-5-[(2-methyl-4-nitrophenyl)diazenyl]-1,2-benzothiazol-3-one (PubChem CID 19779136) has the molecular formula C19H21N5O3S and a molecular weight of 399.48 g/mol. Its IUPAC name is 2-[3-(dimethylamino)propyl]-5-[(2-methyl-4-nitrophenyl)diazenyl]-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[3-(dimethylamino)propyl]-5-[(2-methyl-4-nitrophenyl)diazenyl]-1,2-benzothiazol-3-one
PubChem CID19779136
Molecular FormulaC19H21N5O3S
Molecular Weight399.48 g/mol
Exact Mass399.14
IUPAC Name2-[3-(dimethylamino)propyl]-5-[(2-methyl-4-nitrophenyl)diazenyl]-1,2-benzothiazol-3-one
SMILESCc1cc([N+](=O)[O-])ccc1/N=N/c1ccc2sn(CCCN(C)C)c(=O)c2c1
InChIInChI=1S/C19H21N5O3S/c1-13-11-15(24(26)27)6-7-17(13)21-20-14-5-8-18-16(12-14)19(25)23(28-18)10-4-9-22(2)3/h5-8,11-12H,4,9-10H2,1-3H3/b21-20+
InChIKeySXISJUCDPQBJLO-QZQOTICOSA-N
XLogP4.65
TPSA93.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)propyl]-5-[(2-methyl-4-nitrophenyl)diazenyl]-1,2-benzothiazol-3-one?
The IUPAC name of 2-[3-(dimethylamino)propyl]-5-[(2-methyl-4-nitrophenyl)diazenyl]-1,2-benzothiazol-3-one (CID 19779136) is 2-[3-(dimethylamino)propyl]-5-[(2-methyl-4-nitrophenyl)diazenyl]-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[3-(dimethylamino)propyl]-5-[(2-methyl-4-nitrophenyl)diazenyl]-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[3-(dimethylamino)propyl]-5-[(2-methyl-4-nitrophenyl)diazenyl]-1,2-benzothiazol-3-one is Cc1cc([N+](=O)[O-])ccc1/N=N/c1ccc2sn(CCCN(C)C)c(=O)c2c1.
What is the InChIKey of 2-[3-(dimethylamino)propyl]-5-[(2-methyl-4-nitrophenyl)diazenyl]-1,2-benzothiazol-3-one?
The InChIKey is SXISJUCDPQBJLO-QZQOTICOSA-N. The full InChI is InChI=1S/C19H21N5O3S/c1-13-11-15(24(26)27)6-7-17(13)21-20-14-5-8-18-16(12-14)19(25)23(28-18)10-4-9-22(2)3/h5-8,11-12H,4,9-10H2,1-3H3/b21-20+.
What are the key properties of 2-[3-(dimethylamino)propyl]-5-[(2-methyl-4-nitrophenyl)diazenyl]-1,2-benzothiazol-3-one?
2-[3-(dimethylamino)propyl]-5-[(2-methyl-4-nitrophenyl)diazenyl]-1,2-benzothiazol-3-one has a molecular weight of 399.48 g/mol, XLogP of 4.65, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)propyl]-5-[(2-methyl-4-nitrophenyl)diazenyl]-1,2-benzothiazol-3-one is sourced from PubChem (CID 19779136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).