(E)-3-butyl-N-[(Z)-(3-butyl-1,3-benzothiazol-2-ylidene)amino]-1,3-benzothiazol-2-imine

C22H26N4S2 — CID 59950323

IUPAC(E)-3-butyl-N-[(Z)-(3-butyl-1,3-benzothiazol-2-ylidene)amino]-1,3-benzothiazol-2-imine
SMILESCCCCn1/c(=N/N=c2/sc3ccccc3n2CCCC)sc2ccccc21
InChIInChI=1S/C22H26N4S2/c1-3-5-15-25-17-11-7-9-13-19(17)27-21(25)23-24-22-26(16-6-4-2)18-12-8-10-14-20(18)28-22/h7-14H,3-6,15-16H2,1-2H3/b23-21-,24-22+
InChIKeyAYCDGDBWPFNFKP-MMUCEYJRSA-N
MW410.61 g/mol
LogP5.74
Rot. Bonds7

About (E)-3-butyl-N-[(Z)-(3-butyl-1,3-benzothiazol-2-ylidene)amino]-1,3-benzothiazol-2-imine

(E)-3-butyl-N-[(Z)-(3-butyl-1,3-benzothiazol-2-ylidene)amino]-1,3-benzothiazol-2-imine (PubChem CID 59950323) has the molecular formula C22H26N4S2 and a molecular weight of 410.61 g/mol. Its IUPAC name is (E)-3-butyl-N-[(Z)-(3-butyl-1,3-benzothiazol-2-ylidene)amino]-1,3-benzothiazol-2-imine.

Molecular Properties

Compound Name(E)-3-butyl-N-[(Z)-(3-butyl-1,3-benzothiazol-2-ylidene)amino]-1,3-benzothiazol-2-imine
PubChem CID59950323
Molecular FormulaC22H26N4S2
Molecular Weight410.61 g/mol
Exact Mass410.16
IUPAC Name(E)-3-butyl-N-[(Z)-(3-butyl-1,3-benzothiazol-2-ylidene)amino]-1,3-benzothiazol-2-imine
SMILESCCCCn1/c(=N/N=c2/sc3ccccc3n2CCCC)sc2ccccc21
InChIInChI=1S/C22H26N4S2/c1-3-5-15-25-17-11-7-9-13-19(17)27-21(25)23-24-22-26(16-6-4-2)18-12-8-10-14-20(18)28-22/h7-14H,3-6,15-16H2,1-2H3/b23-21-,24-22+
InChIKeyAYCDGDBWPFNFKP-MMUCEYJRSA-N
XLogP5.74
TPSA34.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.61
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-butyl-N-[(Z)-(3-butyl-1,3-benzothiazol-2-ylidene)amino]-1,3-benzothiazol-2-imine with MolForge

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Related Compounds

(NE)-N-(3-propyl-1,3-benzothiazol-2-ylidene)nitrous amide
CID 6067375
N-[[3-(4-bromobutyl)-1,3-benzothiazol-2-ylidene]amino]-3-methyl-1,3-benzothiazol-2-imine
CID 72600489
1-(3-butyl-1,3-benzothiazol-2-ylidene)-3-methoxyurea
CID 54382119
N-[(3-butyl-1,3-benzothiazol-2-ylidene)amino]-1,3-benzothiazol-2-amine;hydroiodide
CID 173118403
3-undecyl-1,3-benzothiazol-2-one
CID 18823318
(E)-N-[(E)-[3-[3-[4-(1-benzylpyridin-1-ium-2-yl)pyridin-1-ium-1-yl]propyl]-1,3-benzothiazol-2-ylidene]amino]-3-ethyl-1,3-benzothiazol-2-imine
CID 89166067
N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]pentanamide
CID 3606864
(Z)-3-[4-[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]-N-[(Z)-[3-[4-[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]-1,3-benzothiazol-2-ylidene]amino]-1,3-benzothiazol-2-imine
CID 59050791
3-propyl-1,3-benzothiazole-2-thione
CID 12558451
(NZ)-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)nitrous amide
CID 10330959
N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide
CID 3511357
N-(3-butyl-1,3-benzothiazol-2-ylidene)-5-(difluoromethyl)-2-[(2S)-2-hydroxypropoxy]benzamide
CID 168796194

Frequently Asked Questions

What is the IUPAC name of (E)-3-butyl-N-[(Z)-(3-butyl-1,3-benzothiazol-2-ylidene)amino]-1,3-benzothiazol-2-imine?
The IUPAC name of (E)-3-butyl-N-[(Z)-(3-butyl-1,3-benzothiazol-2-ylidene)amino]-1,3-benzothiazol-2-imine (CID 59950323) is (E)-3-butyl-N-[(Z)-(3-butyl-1,3-benzothiazol-2-ylidene)amino]-1,3-benzothiazol-2-imine.
What is the SMILES notation for (E)-3-butyl-N-[(Z)-(3-butyl-1,3-benzothiazol-2-ylidene)amino]-1,3-benzothiazol-2-imine?
The canonical SMILES for (E)-3-butyl-N-[(Z)-(3-butyl-1,3-benzothiazol-2-ylidene)amino]-1,3-benzothiazol-2-imine is CCCCn1/c(=N/N=c2/sc3ccccc3n2CCCC)sc2ccccc21.
What is the InChIKey of (E)-3-butyl-N-[(Z)-(3-butyl-1,3-benzothiazol-2-ylidene)amino]-1,3-benzothiazol-2-imine?
The InChIKey is AYCDGDBWPFNFKP-MMUCEYJRSA-N. The full InChI is InChI=1S/C22H26N4S2/c1-3-5-15-25-17-11-7-9-13-19(17)27-21(25)23-24-22-26(16-6-4-2)18-12-8-10-14-20(18)28-22/h7-14H,3-6,15-16H2,1-2H3/b23-21-,24-22+.
What are the key properties of (E)-3-butyl-N-[(Z)-(3-butyl-1,3-benzothiazol-2-ylidene)amino]-1,3-benzothiazol-2-imine?
(E)-3-butyl-N-[(Z)-(3-butyl-1,3-benzothiazol-2-ylidene)amino]-1,3-benzothiazol-2-imine has a molecular weight of 410.61 g/mol, XLogP of 5.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-butyl-N-[(Z)-(3-butyl-1,3-benzothiazol-2-ylidene)amino]-1,3-benzothiazol-2-imine is sourced from PubChem (CID 59950323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).