2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]methoxy]pyrimidin-4-yl]acetonitrile

C27H29N5O3S — CID 68773388

IUPAC2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]methoxy]pyrimidin-4-yl]acetonitrile
SMILESCOCCN(CCOC)Cc1ccc(COc2nccc(C(C#N)=C3Nc4ccccc4S3)n2)cc1
InChIInChI=1S/C27H29N5O3S/c1-33-15-13-32(14-16-34-2)18-20-7-9-21(10-8-20)19-35-27-29-12-11-23(31-27)22(17-28)26-30-24-5-3-4-6-25(24)36-26/h3-12,30H,13-16,18-19H2,1-2H3
InChIKeyZUJHSRQSJCQOOW-UHFFFAOYSA-N
MW503.63 g/mol
LogP4.56
Rot. Bonds12

About 2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]methoxy]pyrimidin-4-yl]acetonitrile

2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]methoxy]pyrimidin-4-yl]acetonitrile (PubChem CID 68773388) has the molecular formula C27H29N5O3S and a molecular weight of 503.63 g/mol. Its IUPAC name is 2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]methoxy]pyrimidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]methoxy]pyrimidin-4-yl]acetonitrile
PubChem CID68773388
Molecular FormulaC27H29N5O3S
Molecular Weight503.63 g/mol
Exact Mass503.20
IUPAC Name2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]methoxy]pyrimidin-4-yl]acetonitrile
SMILESCOCCN(CCOC)Cc1ccc(COc2nccc(C(C#N)=C3Nc4ccccc4S3)n2)cc1
InChIInChI=1S/C27H29N5O3S/c1-33-15-13-32(14-16-34-2)18-20-7-9-21(10-8-20)19-35-27-29-12-11-23(31-27)22(17-28)26-30-24-5-3-4-6-25(24)36-26/h3-12,30H,13-16,18-19H2,1-2H3
InChIKeyZUJHSRQSJCQOOW-UHFFFAOYSA-N
XLogP4.56
TPSA92.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.63
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]methoxy]pyrimidin-4-yl]acetonitrile?
The IUPAC name of 2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]methoxy]pyrimidin-4-yl]acetonitrile (CID 68773388) is 2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]methoxy]pyrimidin-4-yl]acetonitrile.
What is the SMILES notation for 2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]methoxy]pyrimidin-4-yl]acetonitrile?
The canonical SMILES for 2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]methoxy]pyrimidin-4-yl]acetonitrile is COCCN(CCOC)Cc1ccc(COc2nccc(C(C#N)=C3Nc4ccccc4S3)n2)cc1.
What is the InChIKey of 2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]methoxy]pyrimidin-4-yl]acetonitrile?
The InChIKey is ZUJHSRQSJCQOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O3S/c1-33-15-13-32(14-16-34-2)18-20-7-9-21(10-8-20)19-35-27-29-12-11-23(31-27)22(17-28)26-30-24-5-3-4-6-25(24)36-26/h3-12,30H,13-16,18-19H2,1-2H3.
What are the key properties of 2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]methoxy]pyrimidin-4-yl]acetonitrile?
2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]methoxy]pyrimidin-4-yl]acetonitrile has a molecular weight of 503.63 g/mol, XLogP of 4.56, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]methoxy]pyrimidin-4-yl]acetonitrile is sourced from PubChem (CID 68773388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).