(NZ)-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)nitrous amide

C10H7N3OS — CID 10330959

IUPAC(NZ)-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)nitrous amide
SMILESC#CCn1/c(=N/N=O)sc2ccccc21
InChIInChI=1S/C10H7N3OS/c1-2-7-13-8-5-3-4-6-9(8)15-10(13)11-12-14/h1,3-6H,7H2/b11-10-
InChIKeyZIVOKPREHBSJCA-KHPPLWFESA-N
MW217.25 g/mol
LogP1.92
Rot. Bonds2

About (NZ)-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)nitrous amide

(NZ)-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)nitrous amide (PubChem CID 10330959) has the molecular formula C10H7N3OS and a molecular weight of 217.25 g/mol. Its IUPAC name is (NZ)-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)nitrous amide.

Molecular Properties

Compound Name(NZ)-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)nitrous amide
PubChem CID10330959
Molecular FormulaC10H7N3OS
Molecular Weight217.25 g/mol
Exact Mass217.03
IUPAC Name(NZ)-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)nitrous amide
SMILESC#CCn1/c(=N/N=O)sc2ccccc21
InChIInChI=1S/C10H7N3OS/c1-2-7-13-8-5-3-4-6-9(8)15-10(13)11-12-14/h1,3-6H,7H2/b11-10-
InChIKeyZIVOKPREHBSJCA-KHPPLWFESA-N
XLogP1.92
TPSA46.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.25
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(NE)-N-(3-propyl-1,3-benzothiazol-2-ylidene)nitrous amide
CID 6067375
2,2-diphenyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 3550580
3-phenyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide
CID 4656911
N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)cyclohexanecarboxamide
CID 4626305
S-[2-oxo-2-[(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]ethyl] ethanethioate
CID 4521570
3,4-dimethyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3562348
3-methyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5079538
4-nitro-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4652558
2,4-dichloro-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5067546
4-pentoxy-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4187958
5-nitro-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)furan-2-carboxamide
CID 4146901
3-methyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1,2-oxazole-5-carboxamide
CID 16880087

Frequently Asked Questions

What is the IUPAC name of (NZ)-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)nitrous amide?
The IUPAC name of (NZ)-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)nitrous amide (CID 10330959) is (NZ)-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)nitrous amide.
What is the SMILES notation for (NZ)-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)nitrous amide?
The canonical SMILES for (NZ)-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)nitrous amide is C#CCn1/c(=N/N=O)sc2ccccc21.
What is the InChIKey of (NZ)-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)nitrous amide?
The InChIKey is ZIVOKPREHBSJCA-KHPPLWFESA-N. The full InChI is InChI=1S/C10H7N3OS/c1-2-7-13-8-5-3-4-6-9(8)15-10(13)11-12-14/h1,3-6H,7H2/b11-10-.
What are the key properties of (NZ)-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)nitrous amide?
(NZ)-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)nitrous amide has a molecular weight of 217.25 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)nitrous amide is sourced from PubChem (CID 10330959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).