5-[4-[[2-[[amino-(cyanoamino)methylidene]amino]acetyl]amino]-3-fluoro-N-sulfinatoanilino]-4-carboxy-1,3-thiazole

C14H11FN7O5S2- — CID 137422090

IUPAC5-[4-[[2-[[amino-(cyanoamino)methylidene]amino]acetyl]amino]-3-fluoro-N-sulfinatoanilino]-4-carboxy-1,3-thiazole
SMILESN#CN/C(N)=N/CC(=O)Nc1ccc(N(c2scnc2C(=O)O)S(=O)[O-])cc1F
InChIInChI=1S/C14H12FN7O5S2/c15-8-3-7(22(29(26)27)12-11(13(24)25)20-6-28-12)1-2-9(8)21-10(23)4-18-14(17)19-5-16/h1-3,6H,4H2,(H,21,23)(H,24,25)(H,26,27)(H3,17,18,19)/p-1
InChIKeyMSHNKQDVSCJJII-UHFFFAOYSA-M
MW440.42 g/mol
LogP0.24
Rot. Bonds7

About 5-[4-[[2-[[amino-(cyanoamino)methylidene]amino]acetyl]amino]-3-fluoro-N-sulfinatoanilino]-4-carboxy-1,3-thiazole

5-[4-[[2-[[amino-(cyanoamino)methylidene]amino]acetyl]amino]-3-fluoro-N-sulfinatoanilino]-4-carboxy-1,3-thiazole (PubChem CID 137422090) has the molecular formula C14H11FN7O5S2- and a molecular weight of 440.42 g/mol. Its IUPAC name is 5-[4-[[2-[[amino-(cyanoamino)methylidene]amino]acetyl]amino]-3-fluoro-N-sulfinatoanilino]-4-carboxy-1,3-thiazole.

Molecular Properties

Compound Name5-[4-[[2-[[amino-(cyanoamino)methylidene]amino]acetyl]amino]-3-fluoro-N-sulfinatoanilino]-4-carboxy-1,3-thiazole
PubChem CID137422090
Molecular FormulaC14H11FN7O5S2-
Molecular Weight440.42 g/mol
Exact Mass440.03
IUPAC Name5-[4-[[2-[[amino-(cyanoamino)methylidene]amino]acetyl]amino]-3-fluoro-N-sulfinatoanilino]-4-carboxy-1,3-thiazole
SMILESN#CN/C(N)=N/CC(=O)Nc1ccc(N(c2scnc2C(=O)O)S(=O)[O-])cc1F
InChIInChI=1S/C14H12FN7O5S2/c15-8-3-7(22(29(26)27)12-11(13(24)25)20-6-28-12)1-2-9(8)21-10(23)4-18-14(17)19-5-16/h1-3,6H,4H2,(H,21,23)(H,24,25)(H,26,27)(H3,17,18,19)/p-1
InChIKeyMSHNKQDVSCJJII-UHFFFAOYSA-M
XLogP0.24
TPSA196.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.42
LogP ≤ 50.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[2-[[amino-(cyanoamino)methylidene]amino]acetyl]amino]-3-fluoro-N-sulfinatoanilino]-4-carboxy-1,3-thiazole?
The IUPAC name of 5-[4-[[2-[[amino-(cyanoamino)methylidene]amino]acetyl]amino]-3-fluoro-N-sulfinatoanilino]-4-carboxy-1,3-thiazole (CID 137422090) is 5-[4-[[2-[[amino-(cyanoamino)methylidene]amino]acetyl]amino]-3-fluoro-N-sulfinatoanilino]-4-carboxy-1,3-thiazole.
What is the SMILES notation for 5-[4-[[2-[[amino-(cyanoamino)methylidene]amino]acetyl]amino]-3-fluoro-N-sulfinatoanilino]-4-carboxy-1,3-thiazole?
The canonical SMILES for 5-[4-[[2-[[amino-(cyanoamino)methylidene]amino]acetyl]amino]-3-fluoro-N-sulfinatoanilino]-4-carboxy-1,3-thiazole is N#CN/C(N)=N/CC(=O)Nc1ccc(N(c2scnc2C(=O)O)S(=O)[O-])cc1F.
What is the InChIKey of 5-[4-[[2-[[amino-(cyanoamino)methylidene]amino]acetyl]amino]-3-fluoro-N-sulfinatoanilino]-4-carboxy-1,3-thiazole?
The InChIKey is MSHNKQDVSCJJII-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H12FN7O5S2/c15-8-3-7(22(29(26)27)12-11(13(24)25)20-6-28-12)1-2-9(8)21-10(23)4-18-14(17)19-5-16/h1-3,6H,4H2,(H,21,23)(H,24,25)(H,26,27)(H3,17,18,19)/p-1.
What are the key properties of 5-[4-[[2-[[amino-(cyanoamino)methylidene]amino]acetyl]amino]-3-fluoro-N-sulfinatoanilino]-4-carboxy-1,3-thiazole?
5-[4-[[2-[[amino-(cyanoamino)methylidene]amino]acetyl]amino]-3-fluoro-N-sulfinatoanilino]-4-carboxy-1,3-thiazole has a molecular weight of 440.42 g/mol, XLogP of 0.24, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[2-[[amino-(cyanoamino)methylidene]amino]acetyl]amino]-3-fluoro-N-sulfinatoanilino]-4-carboxy-1,3-thiazole is sourced from PubChem (CID 137422090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).