(Z)-3-N-methyl-4-(methylideneamino)-1-N-(6-nitro-1,3-benzothiazol-2-yl)but-3-ene-1,3-diamine

C13H15N5O2S — CID 142858744

IUPAC(Z)-3-N-methyl-4-(methylideneamino)-1-N-(6-nitro-1,3-benzothiazol-2-yl)but-3-ene-1,3-diamine
SMILESC=N/C=C(/CCNc1nc2ccc([N+](=O)[O-])cc2s1)NC
InChIInChI=1S/C13H15N5O2S/c1-14-8-9(15-2)5-6-16-13-17-11-4-3-10(18(19)20)7-12(11)21-13/h3-4,7-8,15H,1,5-6H2,2H3,(H,16,17)/b9-8-
InChIKeySBNOLXRCDWKKOC-HJWRWDBZSA-N
MW305.36 g/mol
LogP2.77
Rot. Bonds7

About (Z)-3-N-methyl-4-(methylideneamino)-1-N-(6-nitro-1,3-benzothiazol-2-yl)but-3-ene-1,3-diamine

(Z)-3-N-methyl-4-(methylideneamino)-1-N-(6-nitro-1,3-benzothiazol-2-yl)but-3-ene-1,3-diamine (PubChem CID 142858744) has the molecular formula C13H15N5O2S and a molecular weight of 305.36 g/mol. Its IUPAC name is (Z)-3-N-methyl-4-(methylideneamino)-1-N-(6-nitro-1,3-benzothiazol-2-yl)but-3-ene-1,3-diamine.

Molecular Properties

Compound Name(Z)-3-N-methyl-4-(methylideneamino)-1-N-(6-nitro-1,3-benzothiazol-2-yl)but-3-ene-1,3-diamine
PubChem CID142858744
Molecular FormulaC13H15N5O2S
Molecular Weight305.36 g/mol
Exact Mass305.09
IUPAC Name(Z)-3-N-methyl-4-(methylideneamino)-1-N-(6-nitro-1,3-benzothiazol-2-yl)but-3-ene-1,3-diamine
SMILESC=N/C=C(/CCNc1nc2ccc([N+](=O)[O-])cc2s1)NC
InChIInChI=1S/C13H15N5O2S/c1-14-8-9(15-2)5-6-16-13-17-11-4-3-10(18(19)20)7-12(11)21-13/h3-4,7-8,15H,1,5-6H2,2H3,(H,16,17)/b9-8-
InChIKeySBNOLXRCDWKKOC-HJWRWDBZSA-N
XLogP2.77
TPSA92.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-nitro-N-(2-phenoxyethyl)-1,3-benzothiazol-2-amine
CID 53297729
N-[2-(4-methylpiperidin-1-yl)ethyl]-6-nitro-1,3-benzothiazol-2-amine
CID 56575135
2,5-dimethyl-N-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]benzenesulfonamide
CID 56575093
5-bromo-N-(6-nitro-1,3-benzothiazol-2-yl)pentanamide
CID 107908064
N,N-dimethyl-N'-(6-nitro-1,3-benzothiazol-2-yl)-1-phenylethane-1,2-diamine
CID 56575945
6-nitro-N-(4-nitrophenyl)-1,3-benzothiazol-2-amine
CID 4233082
N-(6-nitro-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide
CID 3636961
6-nitro-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-1,3-benzothiazol-2-amine
CID 56575171
1-chloro-N-(6-nitro-1,3-benzothiazol-2-yl)methanesulfonamide
CID 63665732
N-[3-(benzimidazol-1-yl)propyl]-6-nitro-1,3-benzothiazol-2-amine
CID 56575994
1-(3-aminopropyl)-3-(6-nitro-1,3-benzothiazol-2-yl)urea
CID 23549201
1-[(2R)-2-hydroxypropyl]-3-(6-nitro-1,3-benzothiazol-2-yl)urea
CID 58681279

Frequently Asked Questions

What is the IUPAC name of (Z)-3-N-methyl-4-(methylideneamino)-1-N-(6-nitro-1,3-benzothiazol-2-yl)but-3-ene-1,3-diamine?
The IUPAC name of (Z)-3-N-methyl-4-(methylideneamino)-1-N-(6-nitro-1,3-benzothiazol-2-yl)but-3-ene-1,3-diamine (CID 142858744) is (Z)-3-N-methyl-4-(methylideneamino)-1-N-(6-nitro-1,3-benzothiazol-2-yl)but-3-ene-1,3-diamine.
What is the SMILES notation for (Z)-3-N-methyl-4-(methylideneamino)-1-N-(6-nitro-1,3-benzothiazol-2-yl)but-3-ene-1,3-diamine?
The canonical SMILES for (Z)-3-N-methyl-4-(methylideneamino)-1-N-(6-nitro-1,3-benzothiazol-2-yl)but-3-ene-1,3-diamine is C=N/C=C(/CCNc1nc2ccc([N+](=O)[O-])cc2s1)NC.
What is the InChIKey of (Z)-3-N-methyl-4-(methylideneamino)-1-N-(6-nitro-1,3-benzothiazol-2-yl)but-3-ene-1,3-diamine?
The InChIKey is SBNOLXRCDWKKOC-HJWRWDBZSA-N. The full InChI is InChI=1S/C13H15N5O2S/c1-14-8-9(15-2)5-6-16-13-17-11-4-3-10(18(19)20)7-12(11)21-13/h3-4,7-8,15H,1,5-6H2,2H3,(H,16,17)/b9-8-.
What are the key properties of (Z)-3-N-methyl-4-(methylideneamino)-1-N-(6-nitro-1,3-benzothiazol-2-yl)but-3-ene-1,3-diamine?
(Z)-3-N-methyl-4-(methylideneamino)-1-N-(6-nitro-1,3-benzothiazol-2-yl)but-3-ene-1,3-diamine has a molecular weight of 305.36 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-N-methyl-4-(methylideneamino)-1-N-(6-nitro-1,3-benzothiazol-2-yl)but-3-ene-1,3-diamine is sourced from PubChem (CID 142858744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).