2-amino-N-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide

C18H17N5O4S — CID 110522532

IUPAC2-amino-N-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide
SMILESCCCOc1ccc(/C=N\NC(=O)c2ccc3nc(N)sc3c2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H17N5O4S/c1-2-7-27-15-6-3-11(8-14(15)23(25)26)10-20-22-17(24)12-4-5-13-16(9-12)28-18(19)21-13/h3-6,8-10H,2,7H2,1H3,(H2,19,21)(H,22,24)/b20-10-
InChIKeyUZKDZSKBURCKCF-JMIUGGIZSA-N
MW399.43 g/mol
LogP3.34
Rot. Bonds7

About 2-amino-N-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide

2-amino-N-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide (PubChem CID 110522532) has the molecular formula C18H17N5O4S and a molecular weight of 399.43 g/mol. Its IUPAC name is 2-amino-N-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide
PubChem CID110522532
Molecular FormulaC18H17N5O4S
Molecular Weight399.43 g/mol
Exact Mass399.10
IUPAC Name2-amino-N-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide
SMILESCCCOc1ccc(/C=N\NC(=O)c2ccc3nc(N)sc3c2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H17N5O4S/c1-2-7-27-15-6-3-11(8-14(15)23(25)26)10-20-22-17(24)12-4-5-13-16(9-12)28-18(19)21-13/h3-6,8-10H,2,7H2,1H3,(H2,19,21)(H,22,24)/b20-10-
InChIKeyUZKDZSKBURCKCF-JMIUGGIZSA-N
XLogP3.34
TPSA132.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

2-amino-N-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide
CID 110522484
2-amino-N-[(Z)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide
CID 110522518
2-amino-N-[(Z)-(4-methoxy-3-propan-2-yloxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide
CID 110522564
2-amino-N-[(Z)-(4-fluorophenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide
CID 110522605
2-amino-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide
CID 110522559
1-ethyl-3-[(E)-(3-nitro-4-propoxyphenyl)methylideneamino]thiourea
CID 110508724
N-[(E)-(3-bromo-4-propoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 110506652
N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 9016103
2-amino-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide
CID 110522604
N-[(4-chloro-3-nitrophenyl)methylideneamino]-2-propoxybenzamide
CID 4931391
2-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]guanidine
CID 110539913
2-amino-N-[(Z)-(3-bromo-4-propoxyphenyl)methylideneamino]-4-methyl-1,3-thiazole-5-carboxamide
CID 110510256

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-amino-N-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide (CID 110522532) is 2-amino-N-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-amino-N-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-amino-N-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide is CCCOc1ccc(/C=N\NC(=O)c2ccc3nc(N)sc3c2)cc1[N+](=O)[O-].
What is the InChIKey of 2-amino-N-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide?
The InChIKey is UZKDZSKBURCKCF-JMIUGGIZSA-N. The full InChI is InChI=1S/C18H17N5O4S/c1-2-7-27-15-6-3-11(8-14(15)23(25)26)10-20-22-17(24)12-4-5-13-16(9-12)28-18(19)21-13/h3-6,8-10H,2,7H2,1H3,(H2,19,21)(H,22,24)/b20-10-.
What are the key properties of 2-amino-N-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide?
2-amino-N-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide has a molecular weight of 399.43 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 110522532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).