(2E)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-4-yl]acetonitrile

C18H15N7S — CID 23589672

IUPAC(2E)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-4-yl]acetonitrile
SMILESN#C/C(=C1\Nc2ccccc2S1)c1ccnc(NCCc2cnc[nH]2)n1
InChIInChI=1S/C18H15N7S/c19-9-13(17-24-15-3-1-2-4-16(15)26-17)14-6-8-22-18(25-14)21-7-5-12-10-20-11-23-12/h1-4,6,8,10-11,24H,5,7H2,(H,20,23)(H,21,22,25)/b17-13-
InChIKeyQOEAHTBZGUOMCB-LGMDPLHJSA-N
MW361.43 g/mol
LogP3.26
Rot. Bonds5

About (2E)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-4-yl]acetonitrile

(2E)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-4-yl]acetonitrile (PubChem CID 23589672) has the molecular formula C18H15N7S and a molecular weight of 361.43 g/mol. Its IUPAC name is (2E)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-4-yl]acetonitrile.

Molecular Properties

Compound Name(2E)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-4-yl]acetonitrile
PubChem CID23589672
Molecular FormulaC18H15N7S
Molecular Weight361.43 g/mol
Exact Mass361.11
IUPAC Name(2E)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-4-yl]acetonitrile
SMILESN#C/C(=C1\Nc2ccccc2S1)c1ccnc(NCCc2cnc[nH]2)n1
InChIInChI=1S/C18H15N7S/c19-9-13(17-24-15-3-1-2-4-16(15)26-17)14-6-8-22-18(25-14)21-7-5-12-10-20-11-23-12/h1-4,6,8,10-11,24H,5,7H2,(H,20,23)(H,21,22,25)/b17-13-
InChIKeyQOEAHTBZGUOMCB-LGMDPLHJSA-N
XLogP3.26
TPSA102.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-4-yl]acetonitrile?
The IUPAC name of (2E)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-4-yl]acetonitrile (CID 23589672) is (2E)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-4-yl]acetonitrile.
What is the SMILES notation for (2E)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-4-yl]acetonitrile?
The canonical SMILES for (2E)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-4-yl]acetonitrile is N#C/C(=C1\Nc2ccccc2S1)c1ccnc(NCCc2cnc[nH]2)n1.
What is the InChIKey of (2E)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-4-yl]acetonitrile?
The InChIKey is QOEAHTBZGUOMCB-LGMDPLHJSA-N. The full InChI is InChI=1S/C18H15N7S/c19-9-13(17-24-15-3-1-2-4-16(15)26-17)14-6-8-22-18(25-14)21-7-5-12-10-20-11-23-12/h1-4,6,8,10-11,24H,5,7H2,(H,20,23)(H,21,22,25)/b17-13-.
What are the key properties of (2E)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-4-yl]acetonitrile?
(2E)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-4-yl]acetonitrile has a molecular weight of 361.43 g/mol, XLogP of 3.26, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-4-yl]acetonitrile is sourced from PubChem (CID 23589672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).