ethane;N-[(3E)-hexa-1,3,5-trien-3-yl]-6,7-dihydro-1,3-benzothiazol-2-amine

C19H32N2S — CID 143563679

IUPACethane;N-[(3E)-hexa-1,3,5-trien-3-yl]-6,7-dihydro-1,3-benzothiazol-2-amine
SMILESC=C/C=C(\C=C)Nc1nc2c(s1)CCC=C2.CC.CC.CC
InChIInChI=1S/C13H14N2S.3C2H6/c1-3-7-10(4-2)14-13-15-11-8-5-6-9-12(11)16-13;3*1-2/h3-5,7-8H,1-2,6,9H2,(H,14,15);3*1-2H3/b10-7+;;;
InChIKeyFRSLHKGFSSYJJX-ICWQEWPPSA-N
MW320.55 g/mol
LogP6.85
Rot. Bonds4

About ethane;N-[(3E)-hexa-1,3,5-trien-3-yl]-6,7-dihydro-1,3-benzothiazol-2-amine

ethane;N-[(3E)-hexa-1,3,5-trien-3-yl]-6,7-dihydro-1,3-benzothiazol-2-amine (PubChem CID 143563679) has the molecular formula C19H32N2S and a molecular weight of 320.55 g/mol. Its IUPAC name is ethane;N-[(3E)-hexa-1,3,5-trien-3-yl]-6,7-dihydro-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Nameethane;N-[(3E)-hexa-1,3,5-trien-3-yl]-6,7-dihydro-1,3-benzothiazol-2-amine
PubChem CID143563679
Molecular FormulaC19H32N2S
Molecular Weight320.55 g/mol
Exact Mass320.23
IUPAC Nameethane;N-[(3E)-hexa-1,3,5-trien-3-yl]-6,7-dihydro-1,3-benzothiazol-2-amine
SMILESC=C/C=C(\C=C)Nc1nc2c(s1)CCC=C2.CC.CC.CC
InChIInChI=1S/C13H14N2S.3C2H6/c1-3-7-10(4-2)14-13-15-11-8-5-6-9-12(11)16-13;3*1-2/h3-5,7-8H,1-2,6,9H2,(H,14,15);3*1-2H3/b10-7+;;;
InChIKeyFRSLHKGFSSYJJX-ICWQEWPPSA-N
XLogP6.85
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.55
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[2-(6,7-dihydro-1,3-benzothiazol-2-ylamino)-4-methylpent-1-en-3-yl]thiophene-2-carboxamide
CID 156853735
3-(6,7-dihydro-1,3-benzothiazol-2-yl)-N,N-dimethylcyclobutan-1-amine
CID 169112560
N-[(3E)-hexa-1,3,5-trien-3-yl]pyrimidin-2-amine
CID 142199521
5,6-bis(ethenyl)-N-[(3E)-hexa-1,3,5-trien-3-yl]pyrimidin-4-amine;ethane
CID 143805171
N-(4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)prop-2-enamide
CID 166406954
3-(3-cyclohexyloxy-2-methylphenyl)-6-[8-(6,7-dihydro-1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid
CID 175630836
2-[22-[4-(5,6-dihydronaphthalen-1-yl)phenyl]-5,5,15,15,25,25-hexamethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl]-6,7-dihydro-1,3-benzothiazole;ethane
CID 143754600
N-(4-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 166419363
N-(2-aminocyclohexa-1,5-dien-1-yl)prop-2-enamide
CID 144831896
N-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)acetamide
CID 930096
(2-acetamido-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propan-2-ylcarbamic acid
CID 87189958
N-[(3E)-hexa-1,3,5-trien-3-yl]-2-methoxyacetamide
CID 143389329

Frequently Asked Questions

What is the IUPAC name of ethane;N-[(3E)-hexa-1,3,5-trien-3-yl]-6,7-dihydro-1,3-benzothiazol-2-amine?
The IUPAC name of ethane;N-[(3E)-hexa-1,3,5-trien-3-yl]-6,7-dihydro-1,3-benzothiazol-2-amine (CID 143563679) is ethane;N-[(3E)-hexa-1,3,5-trien-3-yl]-6,7-dihydro-1,3-benzothiazol-2-amine.
What is the SMILES notation for ethane;N-[(3E)-hexa-1,3,5-trien-3-yl]-6,7-dihydro-1,3-benzothiazol-2-amine?
The canonical SMILES for ethane;N-[(3E)-hexa-1,3,5-trien-3-yl]-6,7-dihydro-1,3-benzothiazol-2-amine is C=C/C=C(\C=C)Nc1nc2c(s1)CCC=C2.CC.CC.CC.
What is the InChIKey of ethane;N-[(3E)-hexa-1,3,5-trien-3-yl]-6,7-dihydro-1,3-benzothiazol-2-amine?
The InChIKey is FRSLHKGFSSYJJX-ICWQEWPPSA-N. The full InChI is InChI=1S/C13H14N2S.3C2H6/c1-3-7-10(4-2)14-13-15-11-8-5-6-9-12(11)16-13;3*1-2/h3-5,7-8H,1-2,6,9H2,(H,14,15);3*1-2H3/b10-7+;;;.
What are the key properties of ethane;N-[(3E)-hexa-1,3,5-trien-3-yl]-6,7-dihydro-1,3-benzothiazol-2-amine?
ethane;N-[(3E)-hexa-1,3,5-trien-3-yl]-6,7-dihydro-1,3-benzothiazol-2-amine has a molecular weight of 320.55 g/mol, XLogP of 6.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(3E)-hexa-1,3,5-trien-3-yl]-6,7-dihydro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 143563679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).