N-[(Z)-[3-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-7-hydroxychromen-2-ylidene]amino]-2-cyanoacetamide

C21H13BrN4O3S — CID 135641230

IUPACN-[(Z)-[3-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-7-hydroxychromen-2-ylidene]amino]-2-cyanoacetamide
SMILESN#CCC(=O)N/N=c1\oc2cc(O)ccc2cc1-c1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C21H13BrN4O3S/c22-14-4-1-12(2-5-14)17-11-30-21(24-17)16-9-13-3-6-15(27)10-18(13)29-20(16)26-25-19(28)7-8-23/h1-6,9-11,27H,7H2,(H,25,28)/b26-20-
InChIKeyCQAIIJYDPPGXSV-QOMWVZHYSA-N
MW481.33 g/mol
LogP4.54
Rot. Bonds4

About N-[(Z)-[3-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-7-hydroxychromen-2-ylidene]amino]-2-cyanoacetamide

N-[(Z)-[3-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-7-hydroxychromen-2-ylidene]amino]-2-cyanoacetamide (PubChem CID 135641230) has the molecular formula C21H13BrN4O3S and a molecular weight of 481.33 g/mol. Its IUPAC name is N-[(Z)-[3-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-7-hydroxychromen-2-ylidene]amino]-2-cyanoacetamide.

Molecular Properties

Compound NameN-[(Z)-[3-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-7-hydroxychromen-2-ylidene]amino]-2-cyanoacetamide
PubChem CID135641230
Molecular FormulaC21H13BrN4O3S
Molecular Weight481.33 g/mol
Exact Mass479.99
IUPAC NameN-[(Z)-[3-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-7-hydroxychromen-2-ylidene]amino]-2-cyanoacetamide
SMILESN#CCC(=O)N/N=c1\oc2cc(O)ccc2cc1-c1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C21H13BrN4O3S/c22-14-4-1-12(2-5-14)17-11-30-21(24-17)16-9-13-3-6-15(27)10-18(13)29-20(16)26-25-19(28)7-8-23/h1-6,9-11,27H,7H2,(H,25,28)/b26-20-
InChIKeyCQAIIJYDPPGXSV-QOMWVZHYSA-N
XLogP4.54
TPSA111.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.33
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[3-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-7-hydroxychromen-2-ylidene]amino]-2-cyanoacetamide?
The IUPAC name of N-[(Z)-[3-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-7-hydroxychromen-2-ylidene]amino]-2-cyanoacetamide (CID 135641230) is N-[(Z)-[3-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-7-hydroxychromen-2-ylidene]amino]-2-cyanoacetamide.
What is the SMILES notation for N-[(Z)-[3-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-7-hydroxychromen-2-ylidene]amino]-2-cyanoacetamide?
The canonical SMILES for N-[(Z)-[3-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-7-hydroxychromen-2-ylidene]amino]-2-cyanoacetamide is N#CCC(=O)N/N=c1\oc2cc(O)ccc2cc1-c1nc(-c2ccc(Br)cc2)cs1.
What is the InChIKey of N-[(Z)-[3-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-7-hydroxychromen-2-ylidene]amino]-2-cyanoacetamide?
The InChIKey is CQAIIJYDPPGXSV-QOMWVZHYSA-N. The full InChI is InChI=1S/C21H13BrN4O3S/c22-14-4-1-12(2-5-14)17-11-30-21(24-17)16-9-13-3-6-15(27)10-18(13)29-20(16)26-25-19(28)7-8-23/h1-6,9-11,27H,7H2,(H,25,28)/b26-20-.
What are the key properties of N-[(Z)-[3-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-7-hydroxychromen-2-ylidene]amino]-2-cyanoacetamide?
N-[(Z)-[3-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-7-hydroxychromen-2-ylidene]amino]-2-cyanoacetamide has a molecular weight of 481.33 g/mol, XLogP of 4.54, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[3-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-7-hydroxychromen-2-ylidene]amino]-2-cyanoacetamide is sourced from PubChem (CID 135641230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).